GENERAL INFO
Title:
Reactant_R10R13
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/446121
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Rodriguez, Sindy
Formula:
C23H46
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-902.368788345
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5910
-0.1502
-0.0936
0.6169
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.5785
-151.0126
-151.0810
-0.1729
0.1315
-0.3000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-902.368788345
Eh
Zero-point correction
0.647283
Eh
Thermal correction to Energy
0.671867
Eh
Thermal correction to Enthalpy
0.672811
Eh
Thermal correction to Gibbs Free Energy
0.598360
Eh
Sum of electronic and zero-point Energies
-901.721506
Eh
Sum of electronic and thermal Energies
-901.696922
Eh
Sum of electronic and thermal Enthalpies
-901.695977
Eh
Sum of electronic and thermal Free Energies
-901.770428
Eh
IR spectrum
Selected frequency:
.... select ....
Base
57.5407
61.2422
81.1159
104.9645
117.2357
125.8977
142.4075
153.8627
165.4910
178.7937
192.2815
198.7191
209.2191
231.0730
251.0284
258.1427
270.3620
278.2836
286.0514
303.3324
317.6938
321.5380
329.4091
332.5737
351.0914
368.8879
376.9113
389.3306
405.3224
416.4278
425.8758
443.6367
450.4577
459.9679
473.9080
511.7514
532.5733
546.1543
548.3968
566.7961
582.5693
596.4293
596.6557
628.2581
641.7082
669.2587
689.6638
692.4309
698.7968
708.2508
730.8065
738.6903
749.6731
758.6219
772.6889
793.9585
803.4800
808.1354
820.8730
828.2055
843.3644
853.1763
864.8172
874.7664
890.4236
902.1282
908.6263
916.9822
931.5956
938.2850
947.6244
954.2323
957.3173
971.5075
978.0694
979.1733
984.0816
991.7124
1015.3893
1034.1017
1038.0885
1043.9739
1047.7382
1052.4520
1062.1225
1072.3894
1143.0768
1158.3948
1162.6527
1180.1512
1194.1284
1201.2301
1217.6195
1226.1514
1233.6199
1241.4618
1252.3910
1259.0240
1269.3065
1270.3735
1278.3713
1280.5712
1286.4219
1289.0753
1295.6162
1296.5771
1305.2454
1311.0841
1312.8484
1313.8666
1323.0842
1323.7451
1328.6824
1329.0566
1330.4775
1334.0555
1336.7325
1338.6611
1339.4346
1340.8343
1344.6229
1347.4709
1350.3118
1353.7610
1354.9052
1357.0082
1358.8018
1363.6511
1365.3103
1371.7363
1374.3775
1378.9573
1438.2886
1442.7732
1444.5942
1451.2452
1452.6702
1457.3403
1461.2792
1464.4964
1466.5141
1467.4876
1470.2148
1472.9761
1475.5459
1479.6090
1481.3054
1486.2489
1487.0772
1490.0789
1497.9770
1500.6334
1505.5800
1512.7717
1530.8941
2913.3793
2917.5629
2931.3474
2931.8511
2934.7301
2939.6048
2944.4917
2947.6697
2947.7582
2955.1357
2955.6019
2959.5617
2964.3342
2964.6860
2966.5467
2967.4661
2968.0421
2969.2535
2973.5578
2976.0775
2983.6471
2987.5097
2992.5982
2994.2735
2998.3904
3004.1393
3008.3699
3010.4371
3014.0773
3017.5782
3017.6042
3029.3252
3031.9901
3033.2999
3034.1875
3039.7377
3046.4144
3046.7514
3070.3152
3145.6402
3171.7825
3183.3521
3203.1099
3246.1463
3298.6155
3324.6984
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5910
-0.1501
-0.0936
0.6170
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.5784
-151.0125
-151.0809
-0.1729
0.1315
-0.3000
Report data
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