GENERAL INFO
Title:
Na3-3TMP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197632
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mu, Manting
Formula:
C27H54N3Na3
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
CS
NOp
2
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1712.36452420
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0103
0.0131
0.0000
0.0166
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-219.2649
-219.2101
-215.4195
-0.0150
-0.0000
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1712.36452420
Eh
Zero-point correction
0.782050
Eh
Thermal correction to Energy
0.823019
Eh
Thermal correction to Enthalpy
0.823963
Eh
Thermal correction to Gibbs Free Energy
0.711150
Eh
Sum of electronic and zero-point Energies
-1711.582474
Eh
Sum of electronic and thermal Energies
-1711.541505
Eh
Sum of electronic and thermal Enthalpies
-1711.540561
Eh
Sum of electronic and thermal Free Energies
-1711.653374
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.9419
31.5768
34.6788
40.2759
43.9177
51.2677
58.4259
62.0005
62.8864
62.9723
66.8957
92.5535
102.7593
104.4443
112.9330
125.8240
128.8202
132.5985
139.3844
147.5308
161.9123
165.3138
186.1245
190.7920
211.0301
213.0593
219.7128
232.8849
255.1487
260.6362
266.1509
274.0431
277.6324
279.2998
279.4541
284.3582
287.9462
290.2154
302.8232
305.2488
309.5989
314.4803
315.3851
320.6866
321.9377
346.8554
350.6422
355.2401
360.6659
365.3502
369.7452
380.4117
386.7932
391.4007
418.8183
423.0725
423.8185
436.9023
439.1419
440.2102
487.1432
490.3008
492.0342
502.8906
505.1182
505.1552
505.6420
505.9127
509.6227
562.1071
566.5704
570.3732
598.2785
601.1308
602.5263
721.4924
724.1034
727.3005
762.7538
763.4861
766.8716
864.0991
868.8083
870.1409
872.7210
873.8020
875.2977
899.1956
900.9105
902.5576
909.8021
916.9396
917.3942
918.7063
919.9127
921.1042
921.9682
922.3010
924.8569
958.5554
958.7483
959.2421
981.7041
982.6126
984.4847
1003.1193
1006.3997
1008.3711
1012.4773
1012.7826
1016.8097
1056.2718
1061.7090
1062.9899
1067.3391
1069.8188
1072.3618
1081.4947
1082.3146
1084.7877
1100.1066
1100.7310
1106.4603
1172.2102
1174.9340
1177.1799
1204.2261
1205.2542
1208.5265
1224.2503
1226.4681
1229.0272
1232.5385
1233.1218
1234.6819
1250.4258
1252.0969
1255.9699
1266.9732
1268.1751
1270.4866
1282.9001
1284.5522
1289.8206
1323.6330
1324.7952
1326.1227
1372.6574
1373.6678
1379.1320
1387.8129
1390.2624
1390.4961
1391.9090
1393.6568
1394.4435
1398.5661
1399.9367
1402.0392
1403.2579
1407.0947
1409.9182
1415.5333
1420.1698
1424.4928
1426.1452
1427.7586
1430.7692
1475.4327
1475.7190
1479.0648
1482.7799
1483.3872
1484.0235
1485.1570
1485.2585
1489.6256
1494.3228
1494.3772
1495.6767
1496.3065
1500.6266
1501.2585
1501.6934
1502.5347
1503.0825
1505.3071
1508.3290
1511.3087
1513.0088
1513.5770
1516.3078
1519.3062
1519.9933
1522.7844
1524.9785
1526.6408
1527.9204
1531.0547
1535.2934
1540.8262
3026.3200
3027.1297
3027.1542
3027.9349
3027.9501
3029.5549
3030.3142
3031.3464
3032.2081
3033.2461
3034.0888
3034.8223
3039.1366
3039.6845
3040.9393
3042.7159
3042.8746
3044.7047
3059.0772
3060.7979
3061.8962
3084.1359
3085.8584
3087.1099
3088.2005
3089.5413
3090.6972
3097.7939
3098.7500
3099.7562
3100.3134
3101.5657
3102.1154
3102.8454
3103.2776
3104.3220
3104.6644
3106.6465
3107.8022
3109.0057
3110.1737
3110.2281
3128.7374
3129.3497
3129.5282
3130.2562
3132.6124
3133.7084
3163.6937
3168.9067
3169.8575
3184.6658
3188.6457
3188.9485
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0103
0.0131
0.0000
0.0166
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-219.2649
-219.2102
-215.4195
-0.0150
-0.0000
0.0000
Report data
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