GENERAL INFO
Title:
000109595
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85242
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 24 N 3
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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-939.263666429
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0275
0.6683
1.0420
1.6088
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.4141
-104.1906
-130.8920
6.2416
-4.0765
3.9540
JOB
|
Energies
Energy
Value
Units
SCF Done:
-939.263599886
Eh
Zero-point correction
0.394050
Eh
Thermal correction to Energy
0.416351
Eh
Thermal correction to Enthalpy
0.417295
Eh
Thermal correction to Gibbs Free Energy
0.342172
Eh
Sum of electronic and zero-point Energies
-938.869550
Eh
Sum of electronic and thermal Energies
-938.847249
Eh
Sum of electronic and thermal Enthalpies
-938.846305
Eh
Sum of electronic and thermal Free Energies
-938.921428
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.5011
35.7875
41.5639
50.3227
74.3456
98.1479
100.1513
130.6454
137.6114
166.1787
180.5400
182.8272
213.8079
217.2937
228.2640
242.8856
264.2841
275.6397
278.6763
306.7534
313.3044
335.2400
343.9022
356.1385
365.1646
384.7341
402.6519
440.3213
479.3534
515.4040
523.7336
538.5535
542.5343
546.8776
565.5926
610.3390
615.2531
621.3390
697.0356
702.2656
714.4889
732.3539
755.8713
767.6721
769.1463
780.0312
810.6437
849.4796
872.5532
907.5807
931.3138
933.9477
948.3777
953.4410
983.6590
988.2734
997.9470
998.4977
1008.5155
1008.9964
1019.3630
1022.8352
1028.8607
1037.7489
1054.2988
1083.6016
1093.5178
1099.4664
1112.0183
1113.9603
1125.7881
1127.9280
1133.6152
1181.3540
1183.5034
1184.2568
1188.7338
1209.0735
1241.4915
1278.3754
1281.8236
1297.8307
1321.1339
1357.2281
1372.2568
1379.0897
1394.5075
1405.0258
1407.1715
1413.1182
1431.4386
1439.9732
1445.4234
1453.3499
1454.0981
1459.3114
1462.4225
1466.9289
1469.1526
1472.0014
1474.2504
1479.8018
1482.2169
1488.9636
1491.9518
1497.5507
1536.7414
1590.9576
1596.9105
1609.2114
1623.2588
2993.3662
2996.4513
2998.3960
3002.5031
3011.7568
3076.2233
3091.3719
3093.1398
3096.0759
3097.9172
3107.4658
3115.5248
3125.4651
3139.0500
3143.7498
3144.7063
3144.8568
3153.6830
3155.3406
3164.2737
3164.5661
3165.3994
3180.2462
3180.7138
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0017
-1.4560
-0.2981
1.7923
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.8150
-103.8652
-131.6903
-3.5337
3.1324
-1.9567
Report data
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