GENERAL INFO
Title:
000117564
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89453
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 13 N 1 O 3
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:
-706.538950190
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1994
-2.0335
-0.0580
3.7914
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.6822
-78.4339
-90.0516
-2.8745
0.4455
-0.6609
JOB
|
Energies
Energy
Value
Units
SCF Done:
-706.538961152
Eh
Zero-point correction
0.222138
Eh
Thermal correction to Energy
0.236984
Eh
Thermal correction to Enthalpy
0.237928
Eh
Thermal correction to Gibbs Free Energy
0.179138
Eh
Sum of electronic and zero-point Energies
-706.316824
Eh
Sum of electronic and thermal Energies
-706.301978
Eh
Sum of electronic and thermal Enthalpies
-706.301033
Eh
Sum of electronic and thermal Free Energies
-706.359823
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.3840
51.0531
74.7644
99.0373
103.9867
107.9881
133.5021
176.1472
180.7619
210.4894
252.9243
276.7915
295.6913
316.4113
349.7898
402.4640
436.8520
485.1689
523.6421
550.9056
615.0122
657.4153
682.3865
694.7175
761.9691
770.4194
787.2513
794.0687
833.6690
896.2027
905.6810
907.6901
924.7778
982.4136
1012.3512
1018.9554
1041.0158
1059.4544
1077.8859
1079.7023
1114.0805
1132.0887
1150.2001
1175.6943
1187.2835
1236.2272
1256.2104
1270.8181
1302.5319
1345.5415
1381.8776
1393.4116
1423.9667
1440.1879
1449.4481
1452.4224
1456.1820
1463.4634
1472.9934
1488.0331
1512.9046
1573.8571
1585.4972
1621.1784
1647.0884
2981.0224
2995.1415
3007.1422
3039.0603
3090.2886
3105.8420
3109.9608
3137.0559
3151.7692
3157.9229
3181.0519
3191.8609
3261.0451
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2310
-1.9837
-0.0024
3.7914
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.3390
-78.7669
-90.0460
3.0116
0.6357
0.6061
Report data
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