GENERAL INFO
Title:
000124631
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90687
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 19 N 1 O 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1090.56886512
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3468
-4.6283
3.8643
6.4701
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.9431
-148.1343
-156.0234
-0.5893
19.0325
9.0139
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1090.56882685
Eh
Zero-point correction
0.347613
Eh
Thermal correction to Energy
0.368328
Eh
Thermal correction to Enthalpy
0.369272
Eh
Thermal correction to Gibbs Free Energy
0.297885
Eh
Sum of electronic and zero-point Energies
-1090.221214
Eh
Sum of electronic and thermal Energies
-1090.200499
Eh
Sum of electronic and thermal Enthalpies
-1090.199555
Eh
Sum of electronic and thermal Free Energies
-1090.270942
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.4203
21.3840
41.6751
48.6590
77.0523
85.3908
125.2159
126.9465
153.9296
154.5689
163.1422
188.4106
198.0538
208.5725
225.8480
251.5705
267.7857
302.9684
337.1741
344.0671
360.8191
364.1014
392.2447
407.4840
428.4021
432.3878
461.1652
481.0597
497.1600
515.1896
529.6867
539.7346
560.4617
609.2918
625.0290
647.0238
647.8109
677.8735
699.5252
727.1473
734.0423
763.1620
777.6213
780.0466
809.5904
811.8574
831.0281
833.8200
838.7577
874.6462
880.3190
889.2821
897.1826
913.2775
918.8885
952.5229
961.4517
969.6850
992.5189
996.9398
1000.2609
1022.0064
1044.5247
1048.3346
1081.1572
1081.8638
1084.6786
1103.4855
1120.5125
1143.6488
1160.0669
1163.1492
1171.9089
1174.0791
1190.8478
1200.4886
1204.7035
1217.1133
1252.7061
1282.2316
1286.8652
1297.9027
1313.7182
1355.9028
1376.3247
1386.5399
1390.8360
1396.0075
1416.2193
1420.7020
1429.2368
1434.4831
1450.0322
1450.4595
1451.4457
1451.9227
1458.2561
1470.9846
1473.8103
1489.5095
1527.9328
1570.6751
1587.1323
1597.6612
1608.8827
1627.0741
1631.4386
2976.4652
2988.8804
2996.5812
3018.0948
3061.0060
3105.7351
3114.4131
3122.4295
3131.5841
3132.8584
3145.7622
3151.0906
3151.9857
3156.5079
3162.4417
3169.7207
3173.4640
3176.5270
3196.5756
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9034
5.1559
3.4147
6.4704
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.6487
-148.5737
-153.7451
-5.9678
-18.5768
-7.0939
Report data
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