GENERAL INFO
Title:
000059948
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37420
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:
-689.954282577
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2250
0.6676
2.9253
3.0090
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.4110
-92.6990
-99.8317
1.1870
-2.7500
6.0988
JOB
|
Energies
Energy
Value
Units
SCF Done:
-689.954295580
Eh
Zero-point correction
0.285171
Eh
Thermal correction to Energy
0.302020
Eh
Thermal correction to Enthalpy
0.302964
Eh
Thermal correction to Gibbs Free Energy
0.240066
Eh
Sum of electronic and zero-point Energies
-689.669125
Eh
Sum of electronic and thermal Energies
-689.652276
Eh
Sum of electronic and thermal Enthalpies
-689.651332
Eh
Sum of electronic and thermal Free Energies
-689.714230
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.8691
46.2326
70.3763
74.7008
81.7875
117.8183
125.2214
136.7506
156.1506
179.2613
220.6965
247.3943
258.1851
276.9342
307.1113
314.6574
366.7606
381.8734
401.1523
404.6812
482.8959
513.0438
570.8874
592.6259
616.8669
625.8316
678.4714
704.2015
719.8718
763.2184
790.8396
826.4793
852.3599
888.1670
901.1404
919.9622
931.1896
977.0129
983.3973
989.4873
994.2858
998.2499
1028.0257
1050.0457
1058.2903
1071.2162
1079.8616
1093.3506
1099.2765
1132.0656
1141.7781
1150.6040
1169.7702
1173.3467
1198.2564
1239.7770
1251.1120
1255.7098
1290.0204
1323.8074
1355.8756
1373.6836
1382.3269
1407.6384
1408.7891
1433.8580
1439.5688
1449.5476
1468.7084
1470.3567
1484.4771
1486.9382
1487.5643
1498.2307
1569.4040
1587.5275
1612.3896
1635.9912
2899.3539
2963.1182
2969.3302
3004.2045
3037.5886
3039.8612
3094.3871
3117.4414
3118.2619
3119.9051
3124.8343
3131.7416
3137.0504
3145.5763
3162.5426
3204.6055
3451.5154
3580.8830
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2691
0.4584
2.9618
3.0092
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.6031
-93.5443
-99.1114
1.8971
-2.8636
6.2822
Report data
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