GENERAL INFO
Title:
000124505
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90761
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 N 1 O 2
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:
-632.551593144
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4734
-3.5556
-0.5914
3.6354
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.7474
-72.8259
-84.7405
-6.1395
1.8966
0.4152
JOB
|
Energies
Energy
Value
Units
SCF Done:
-632.551598199
Eh
Zero-point correction
0.240729
Eh
Thermal correction to Energy
0.254147
Eh
Thermal correction to Enthalpy
0.255091
Eh
Thermal correction to Gibbs Free Energy
0.202339
Eh
Sum of electronic and zero-point Energies
-632.310870
Eh
Sum of electronic and thermal Energies
-632.297451
Eh
Sum of electronic and thermal Enthalpies
-632.296507
Eh
Sum of electronic and thermal Free Energies
-632.349259
Eh
IR spectrum
Selected frequency:
.... select ....
Base
59.5465
91.6685
176.8708
191.1722
215.4233
240.0188
256.3547
265.9707
272.3928
278.7675
286.0907
312.2210
374.6035
379.0688
400.9991
431.8935
436.4860
459.3690
482.4073
500.7869
546.9769
612.8549
626.7374
644.5723
701.2100
706.2139
732.8828
742.5946
812.7929
827.0092
870.7249
879.5363
918.7723
928.9259
951.9951
1002.0276
1014.4735
1043.8957
1068.9261
1125.6129
1136.7901
1144.7234
1162.5994
1174.7141
1184.1704
1213.0050
1223.7502
1254.9850
1265.2977
1283.0394
1317.2355
1331.6755
1348.7292
1359.4782
1386.8049
1409.0099
1441.1693
1449.9955
1459.1757
1465.5957
1478.1117
1485.8590
1514.3166
1612.7276
1632.7684
1634.0371
2940.4243
2963.4228
2966.6224
2978.0521
2997.7390
3019.4580
3050.8459
3067.6614
3096.4085
3101.4523
3146.4961
3411.0733
3525.7573
3538.8588
3622.7578
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4775
-3.5554
-0.5888
3.6353
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.7592
-73.0370
-84.7584
-6.3604
1.9148
0.5209
Report data
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