GENERAL INFO
Title:
Na2-2TMP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197631
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mu, Manting
Formula:
C18H36N2Na2
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
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1141.54905429
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0202
0.0008
0.1545
0.1558
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.3735
-145.3441
-134.8189
0.0102
0.4499
0.0040
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1141.54905429
Eh
Zero-point correction
0.522309
Eh
Thermal correction to Energy
0.548585
Eh
Thermal correction to Enthalpy
0.549529
Eh
Thermal correction to Gibbs Free Energy
0.467997
Eh
Sum of electronic and zero-point Energies
-1141.026745
Eh
Sum of electronic and thermal Energies
-1141.000469
Eh
Sum of electronic and thermal Enthalpies
-1140.999525
Eh
Sum of electronic and thermal Free Energies
-1141.081057
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8414
21.6268
54.2325
65.8573
80.7143
97.3031
119.0563
125.9192
132.0658
138.5296
150.0239
169.2058
178.6662
199.8460
218.4142
231.0683
247.8372
249.5781
277.0567
290.4075
291.8456
299.0740
308.4353
309.1356
312.3140
316.8442
323.9682
333.9332
346.0505
351.8853
354.5561
361.9831
369.9286
402.6698
420.6410
423.4514
425.6988
451.3672
480.6736
500.6350
500.9647
502.5281
505.7689
508.1995
542.9279
573.7778
599.6710
602.8183
723.3381
730.1126
760.2931
767.9370
863.3068
866.3621
872.4262
876.8441
891.6551
910.8378
914.5272
923.8589
924.3279
924.5304
934.8672
935.6943
967.4945
970.6697
981.8567
991.5409
1005.4261
1007.7771
1013.0313
1018.7143
1052.6115
1067.4123
1068.2297
1072.5103
1085.1123
1086.0647
1102.4286
1104.2425
1176.8172
1180.3761
1203.4751
1211.3664
1222.5121
1227.0892
1234.7158
1243.3234
1252.1382
1254.2321
1260.5899
1273.9440
1285.1449
1290.3924
1321.4012
1332.6444
1371.4828
1376.1910
1385.9309
1391.9970
1395.2603
1397.0111
1397.4083
1403.3234
1405.7835
1412.2748
1415.8288
1423.2538
1428.1438
1431.4202
1478.4679
1484.2425
1486.2642
1488.9460
1491.1700
1492.3758
1492.6995
1497.0311
1502.7767
1507.1492
1509.0842
1513.3341
1515.0587
1517.7505
1521.0813
1521.2417
1526.5569
1528.1659
1532.2576
1533.8393
1537.2505
1539.1890
3007.3776
3011.7635
3018.8532
3022.3343
3036.9369
3038.2701
3041.9018
3043.1158
3050.3350
3051.2114
3052.7963
3055.5383
3058.9944
3063.8474
3075.0344
3082.4226
3088.7282
3090.4152
3096.5655
3097.1410
3105.7420
3109.4426
3109.6104
3112.8166
3120.3036
3121.6156
3122.9618
3125.3044
3133.8298
3134.9713
3139.0334
3156.4187
3161.4740
3163.6360
3164.0410
3182.1246
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0202
0.0008
0.1545
0.1558
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.3735
-145.3441
-134.8189
0.0102
0.4499
0.0040
Report data
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