GENERAL INFO
Title:
000289598
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183279
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C13H20N2O2
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:
-766.371288010
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4945
1.3978
3.0236
4.1616
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.6363
-106.0528
-104.7234
-23.4930
5.2933
-2.1076
JOB
|
Energies
Energy
Value
Units
SCF Done:
-766.371273999
Eh
Zero-point correction
0.311670
Eh
Thermal correction to Energy
0.329399
Eh
Thermal correction to Enthalpy
0.330343
Eh
Thermal correction to Gibbs Free Energy
0.265993
Eh
Sum of electronic and zero-point Energies
-766.059604
Eh
Sum of electronic and thermal Energies
-766.041875
Eh
Sum of electronic and thermal Enthalpies
-766.040931
Eh
Sum of electronic and thermal Free Energies
-766.105281
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.6131
49.9485
53.0837
60.8671
97.9032
127.6630
150.5452
190.5754
214.2949
224.4065
234.2784
237.4170
267.9845
275.4036
306.1705
310.9692
321.4206
336.2205
378.1700
385.5013
414.8993
450.8987
503.4458
512.5464
529.1482
544.3021
552.5999
571.3541
625.5993
643.4933
647.0243
678.8300
693.3383
743.4557
803.9689
829.2320
863.0658
872.1191
884.2376
895.0365
918.6331
919.9322
941.4486
941.8278
968.3513
971.3139
1009.5185
1012.1406
1062.2624
1088.3920
1104.6197
1107.5868
1137.6791
1161.1549
1198.0101
1209.4178
1216.6955
1218.4326
1232.9479
1250.0138
1267.6529
1276.9337
1280.4909
1298.0949
1322.0476
1342.1172
1362.3989
1376.8273
1377.4118
1390.3024
1395.4025
1398.0585
1443.3344
1443.9743
1462.1181
1465.8977
1467.3420
1471.1877
1480.3389
1482.7750
1483.6321
1487.2729
1660.9374
1673.4861
1701.8932
2893.7500
2966.4311
2975.8636
2976.7894
2979.8539
2996.7229
3012.5362
3058.6636
3069.3045
3072.3547
3074.5473
3075.0935
3077.0566
3079.6686
3082.4827
3083.5819
3086.4088
3137.4609
3558.6797
3563.7953
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5224
-1.5119
2.9445
4.1616
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.8270
-107.2949
-104.4639
-23.6825
-6.8139
1.8224
Report data
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