GENERAL INFO
Title:
/1t 1t_IM1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/305515
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C21H33NO6Si
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1615.14987665
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6124
-0.2290
4.4512
4.4989
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.3299
-175.9017
-175.1798
20.3551
-3.7910
5.1466
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1615.14987665
Eh
Zero-point correction
0.524602
Eh
Thermal correction to Energy
0.558147
Eh
Thermal correction to Enthalpy
0.559091
Eh
Thermal correction to Gibbs Free Energy
0.459490
Eh
Sum of electronic and zero-point Energies
-1614.625274
Eh
Sum of electronic and thermal Energies
-1614.591730
Eh
Sum of electronic and thermal Enthalpies
-1614.590786
Eh
Sum of electronic and thermal Free Energies
-1614.690386
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2680
28.6859
30.6643
34.9721
42.1825
46.5874
61.0190
72.7697
76.3029
82.8993
92.0858
106.4818
115.3949
118.0935
133.3944
144.6631
159.8013
175.2208
176.5402
191.4702
198.9811
205.1043
216.0976
221.7995
235.1507
245.3219
247.8168
251.1117
257.1658
262.8063
270.1123
283.3552
290.5302
293.2320
311.0489
320.9661
325.1539
328.0459
344.6201
358.5206
377.6979
381.8191
399.1673
399.5261
406.5682
434.5465
441.8925
464.4720
479.7472
487.6816
515.6296
551.5279
572.4094
572.9741
580.8331
600.2032
643.2660
658.4378
686.0582
696.2008
731.2769
737.1865
747.2625
784.9079
793.4351
796.3918
809.6722
817.0792
834.5938
855.0703
862.6495
868.1706
871.7570
881.4746
921.2086
933.9329
936.7405
950.6117
956.7008
969.9368
973.4060
974.0841
976.4750
992.6752
1010.4373
1036.9121
1041.8349
1042.7681
1047.1588
1066.1681
1075.8672
1090.3105
1109.1979
1195.1080
1209.0799
1216.6600
1237.2588
1241.1108
1241.6494
1250.5496
1255.3970
1273.4373
1278.1479
1289.5319
1306.0067
1323.3332
1325.9377
1330.8420
1342.7431
1345.0103
1372.1305
1411.0848
1418.1582
1418.5465
1422.7510
1424.4082
1440.4468
1449.3464
1450.7650
1466.9779
1481.1856
1483.3830
1488.2912
1495.9904
1499.7147
1501.5143
1507.5340
1511.0838
1512.3727
1513.2882
1518.5415
1519.3783
1519.5594
1524.5125
1526.0064
1530.6671
1532.9515
1534.6188
1538.8110
1548.0909
1559.4264
1593.6552
1626.2094
1667.9425
1747.9412
1783.6002
1847.0717
3048.0834
3050.2351
3055.2809
3081.1965
3084.6303
3086.7305
3089.8132
3092.7287
3098.0063
3107.3643
3114.7633
3115.8601
3118.5965
3141.2091
3142.0034
3144.5857
3152.0061
3154.0102
3156.7873
3162.9920
3170.3406
3173.3914
3186.4569
3189.9100
3195.5778
3204.7137
3205.0460
3212.6679
3218.3104
3222.3199
3252.4287
3268.3445
3302.2592
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6124
-0.2290
4.4512
4.4989
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.3299
-175.9018
-175.1798
20.3551
-3.7910
5.1466
Report data
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