GENERAL INFO
Title:
000117208
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89694
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 N 2 O 4
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:
-879.778758594
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0788
-2.3250
1.1201
3.3139
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.5405
-105.8131
-107.1498
-10.1574
-2.0325
-9.9145
JOB
|
Energies
Energy
Value
Units
SCF Done:
-879.778765734
Eh
Zero-point correction
0.335462
Eh
Thermal correction to Energy
0.356888
Eh
Thermal correction to Enthalpy
0.357832
Eh
Thermal correction to Gibbs Free Energy
0.283628
Eh
Sum of electronic and zero-point Energies
-879.443304
Eh
Sum of electronic and thermal Energies
-879.421878
Eh
Sum of electronic and thermal Enthalpies
-879.420934
Eh
Sum of electronic and thermal Free Energies
-879.495138
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.4981
26.0351
43.8466
56.4341
62.2467
69.6315
75.8803
83.6395
113.0367
118.2907
166.7463
180.1785
190.9376
200.4212
224.4182
229.2167
251.9691
265.0725
278.9649
296.1781
321.9947
340.0360
363.0416
368.2817
393.6545
422.2406
469.0211
491.9084
503.6512
510.3698
522.2401
571.0360
607.3084
637.0337
657.4767
679.5935
699.9104
714.7277
751.6118
810.0185
839.4879
868.6346
910.6256
913.9674
916.8025
919.6933
944.3851
949.9432
960.8325
962.8233
982.1954
990.0184
1001.1574
1013.1071
1056.9667
1060.1211
1105.7232
1116.5392
1148.5054
1151.0040
1174.9954
1193.0134
1201.0075
1228.6841
1248.4099
1258.8148
1269.8640
1289.2514
1308.6256
1327.0080
1334.6344
1341.3526
1358.1652
1370.7864
1381.5311
1385.9072
1402.0518
1429.3430
1455.9628
1457.6429
1467.8518
1470.2316
1478.0183
1484.9945
1486.3267
1491.0433
1496.9388
1515.4986
1586.9358
1658.0170
1662.0315
1680.9317
2973.6534
2976.8030
2979.2620
2982.0601
2984.2795
2998.1209
3033.4146
3063.7738
3067.4050
3072.1941
3073.2948
3074.4952
3078.1664
3079.5549
3084.4016
3085.9886
3099.4684
3106.7325
3196.6596
3471.6911
3557.6156
3715.3465
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0989
2.9210
1.1138
3.3137
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.8819
-111.3993
-107.3655
-7.2781
-1.2102
10.1182
Report data
This HTML file