GENERAL INFO
Title:
000111161
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88628
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 15 N 1 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:
-519.261981668
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1067
-0.0591
-0.0282
1.1086
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.4978
-68.8467
-75.6262
2.6868
-0.6448
0.4576
JOB
|
Energies
Energy
Value
Units
SCF Done:
-519.261975940
Eh
Zero-point correction
0.226609
Eh
Thermal correction to Energy
0.239687
Eh
Thermal correction to Enthalpy
0.240631
Eh
Thermal correction to Gibbs Free Energy
0.188363
Eh
Sum of electronic and zero-point Energies
-519.035366
Eh
Sum of electronic and thermal Energies
-519.022289
Eh
Sum of electronic and thermal Enthalpies
-519.021345
Eh
Sum of electronic and thermal Free Energies
-519.073613
Eh
IR spectrum
Selected frequency:
.... select ....
Base
60.0306
115.4753
128.6737
136.7157
143.6754
156.7939
221.7978
265.0952
281.9266
294.5856
297.9045
309.4716
359.2200
374.8930
386.5916
417.7980
471.2491
490.9988
520.2184
557.1553
649.9378
656.7011
725.2330
783.3250
834.3131
871.5480
897.0654
916.7035
937.0756
946.1616
962.5658
975.3503
1010.8483
1022.6513
1030.6376
1056.1499
1122.1913
1161.4167
1173.7409
1200.1736
1222.1571
1237.1481
1245.2590
1308.9034
1329.8869
1369.7750
1388.3475
1390.3998
1394.7726
1408.5937
1441.5202
1461.0381
1473.3789
1474.5456
1476.5073
1484.4885
1494.0974
1531.3627
1544.4164
1633.6232
2926.3929
2972.2252
2975.7311
2978.1670
3016.3625
3056.8175
3060.1890
3066.9915
3077.0123
3085.0961
3089.4530
3109.4282
3112.7567
3140.0825
3569.0611
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0995
0.1400
0.0218
1.1086
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.7650
-68.4274
-75.6217
-2.8780
0.7193
0.3632
Report data
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