GENERAL INFO
Title:
000124774
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90621
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 23 N 3 O 5
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:
-1352.70769694
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4173
3.1277
-0.4252
3.9758
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.5808
-163.7251
-175.1781
14.4236
-2.6923
7.1520
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1352.70768553
Eh
Zero-point correction
0.409046
Eh
Thermal correction to Energy
0.437032
Eh
Thermal correction to Enthalpy
0.437976
Eh
Thermal correction to Gibbs Free Energy
0.344088
Eh
Sum of electronic and zero-point Energies
-1352.298640
Eh
Sum of electronic and thermal Energies
-1352.270653
Eh
Sum of electronic and thermal Enthalpies
-1352.269709
Eh
Sum of electronic and thermal Free Energies
-1352.363597
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.5717
14.0985
21.4586
25.8270
37.5806
38.2067
40.9303
48.7812
62.9785
76.0715
88.6724
92.5408
100.8544
123.0263
148.9599
171.2789
184.1173
216.4871
218.5355
222.0556
231.9627
239.4414
259.5577
267.1877
273.3082
300.8717
312.9223
326.3270
344.6844
356.1131
399.7525
403.6061
409.4321
430.3921
452.3914
488.3346
498.6745
518.7585
545.8065
584.9332
594.9530
614.9834
616.2363
657.2090
663.4303
677.6837
691.3142
696.3644
702.7875
705.0419
716.9577
736.4073
771.2283
777.6574
796.1612
816.6015
854.3354
857.7574
859.5722
872.1092
900.5580
905.9895
917.6959
931.6002
943.4223
980.9158
982.9742
990.1749
991.0827
999.8923
1000.2462
1017.0463
1024.9292
1029.9941
1037.0030
1042.4836
1055.8261
1061.2432
1072.0573
1090.3199
1090.7018
1097.4497
1110.4603
1139.1568
1154.2504
1168.5961
1173.3902
1174.0622
1176.0077
1179.1472
1192.6057
1198.4371
1208.8991
1240.1798
1243.0783
1269.6087
1292.5320
1304.3095
1318.0138
1326.8351
1329.3928
1351.1385
1373.0436
1378.1414
1382.7543
1389.9112
1392.3894
1423.3913
1434.7392
1438.1811
1440.1161
1445.0145
1462.9501
1467.9560
1472.2103
1477.4311
1479.4681
1482.8113
1483.6448
1486.9515
1590.7178
1594.3336
1608.6480
1611.5132
1620.5892
1665.2386
1726.1364
2856.6586
2866.4990
2894.7929
3022.7894
3024.5987
3030.7174
3046.7876
3049.5909
3081.1780
3086.6628
3101.5797
3121.5107
3123.3391
3128.1368
3132.4820
3137.0656
3144.4371
3148.2346
3155.9951
3156.8239
3168.6269
3168.8247
3600.6786
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2808
3.2424
-0.3012
3.9757
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.1663
-165.0772
-174.6261
11.9739
-1.9396
7.5977
Report data
This HTML file