GENERAL INFO
Title:
000057856
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35694
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 N 2 O 1
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:
-689.974480530
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2975
-0.2403
-0.8771
0.9568
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.4315
-91.4626
-94.6606
-1.9147
5.0788
-3.8185
JOB
|
Energies
Energy
Value
Units
SCF Done:
-689.974463151
Eh
Zero-point correction
0.286359
Eh
Thermal correction to Energy
0.302491
Eh
Thermal correction to Enthalpy
0.303435
Eh
Thermal correction to Gibbs Free Energy
0.240485
Eh
Sum of electronic and zero-point Energies
-689.688105
Eh
Sum of electronic and thermal Energies
-689.671972
Eh
Sum of electronic and thermal Enthalpies
-689.671028
Eh
Sum of electronic and thermal Free Energies
-689.733978
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.2172
26.7920
47.6965
64.4683
69.5642
95.6125
109.9742
169.7450
192.8670
206.1752
222.2657
236.2622
282.1070
330.8122
332.0876
396.3007
401.0003
422.1385
446.5144
494.5807
566.0012
615.0888
617.1249
642.7314
701.8450
706.8306
728.6474
776.6763
808.8213
822.5958
854.3069
856.0096
874.8601
914.7274
920.4905
924.4854
935.7272
951.9628
959.6980
976.9431
990.2455
990.9880
996.0066
1027.3941
1069.4600
1075.1469
1084.6868
1128.2285
1144.9529
1157.0499
1172.0718
1176.9867
1192.2119
1197.9561
1210.1399
1218.2908
1271.2627
1292.8105
1302.3513
1307.4214
1320.7327
1340.5299
1356.6911
1377.9607
1384.9591
1396.0313
1443.6773
1465.2126
1470.1445
1474.9982
1478.8319
1482.4152
1485.4068
1489.7898
1492.5111
1591.9553
1611.4808
1672.0056
2945.4739
2974.9350
2978.1142
2991.7488
3023.0249
3030.3394
3042.0243
3064.3078
3071.5869
3085.0003
3088.0340
3096.0870
3111.8765
3122.8620
3134.1999
3144.4497
3161.2502
3567.8181
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1942
-0.1366
-0.9263
0.9563
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.2491
-90.8422
-96.4511
-2.6891
3.9354
-2.8507
Report data
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