GENERAL INFO
Title:
000113417
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87619
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 23 N 1 O 12
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:
-1502.94148673
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5131
-0.5583
-3.6205
6.6192
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.9013
-174.9614
-161.3446
-23.5795
-12.1294
15.2445
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1502.94144935
Eh
Zero-point correction
0.387416
Eh
Thermal correction to Energy
0.415902
Eh
Thermal correction to Enthalpy
0.416846
Eh
Thermal correction to Gibbs Free Energy
0.327133
Eh
Sum of electronic and zero-point Energies
-1502.554033
Eh
Sum of electronic and thermal Energies
-1502.525547
Eh
Sum of electronic and thermal Enthalpies
-1502.524603
Eh
Sum of electronic and thermal Free Energies
-1502.614316
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5218
27.7561
38.4921
43.8308
49.2425
54.5664
62.6795
76.1999
88.4481
99.0539
99.7709
110.0905
118.9996
133.3024
147.8386
164.2741
188.8439
190.4645
206.5132
233.0507
247.2648
260.2807
263.5998
281.9085
292.0252
304.5456
316.0060
345.0068
350.4438
362.7690
374.1555
388.8518
399.1641
419.8678
427.6644
429.6294
446.6309
453.5500
468.6605
504.2694
511.3424
517.2861
521.0376
535.5822
559.8152
570.9580
584.7319
588.7998
592.9534
604.4523
611.1484
623.9649
634.2595
638.8227
688.2771
746.5751
797.5577
839.1013
875.8025
894.4628
907.0201
927.4780
962.6490
966.1300
971.9384
980.9218
989.2865
997.0140
1009.4045
1019.7276
1024.7930
1039.1059
1042.6655
1055.3980
1061.9784
1064.2059
1064.6459
1072.2400
1074.6993
1087.7514
1091.5462
1116.4023
1131.4117
1144.1006
1178.9422
1180.4998
1194.7293
1209.5944
1218.4456
1226.5299
1227.2431
1232.9457
1254.8443
1261.5650
1266.9590
1278.4190
1288.8472
1292.4278
1296.4148
1300.8353
1311.4932
1315.7717
1326.0168
1331.6343
1335.6652
1338.6946
1345.3070
1367.7632
1373.4543
1374.5775
1383.0529
1383.5581
1399.8937
1413.7722
1414.9064
1450.9191
1464.1241
1467.0519
1480.6665
1628.6761
1695.6484
2929.9951
2939.7024
2951.1243
2958.9764
2963.3420
2986.8720
2988.4376
2997.3467
3014.7913
3024.9825
3040.2366
3047.4588
3078.0977
3116.4477
3126.9526
3364.9489
3502.6458
3519.0881
3536.4131
3544.1300
3554.6624
3558.0945
3574.7898
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3541
0.5865
3.8475
6.6192
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.9492
-173.9888
-162.5390
24.8552
10.0029
14.5456
Report data
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