GENERAL INFO
Title:
000108568
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85895
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 18 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:
-654.798198797
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1342
0.0597
3.4727
3.4758
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.7255
-74.2831
-91.6002
7.4111
-3.9280
-1.7390
JOB
|
Energies
Energy
Value
Units
SCF Done:
-654.798147601
Eh
Zero-point correction
0.270979
Eh
Thermal correction to Energy
0.286995
Eh
Thermal correction to Enthalpy
0.287940
Eh
Thermal correction to Gibbs Free Energy
0.225901
Eh
Sum of electronic and zero-point Energies
-654.527168
Eh
Sum of electronic and thermal Energies
-654.511152
Eh
Sum of electronic and thermal Enthalpies
-654.510208
Eh
Sum of electronic and thermal Free Energies
-654.572247
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5839
35.0496
55.3174
69.1937
97.0614
103.5555
121.2827
135.8278
164.7130
192.9783
220.2433
235.5850
239.2352
284.0895
292.8583
310.8163
341.0168
424.9311
479.2741
499.7546
563.2181
617.3294
626.2964
690.9445
721.4993
739.1839
774.8456
819.3988
843.0266
854.7735
895.2506
915.2255
926.3104
966.3251
980.3226
1014.7712
1038.7886
1044.8645
1059.5531
1080.3783
1085.6410
1113.2880
1121.5201
1130.8211
1148.3529
1163.1257
1178.3417
1201.1753
1233.8608
1242.2427
1267.6822
1274.8042
1288.4194
1299.8936
1310.6143
1319.3018
1330.2848
1356.1968
1390.5257
1420.6542
1428.2757
1451.6074
1452.8626
1463.6857
1467.7187
1471.2361
1477.1010
1477.3512
1484.0764
1487.8232
1611.0936
1660.9992
2957.7843
2968.1815
2973.3487
2989.4629
3001.2555
3004.8798
3006.4003
3006.5918
3011.0337
3025.2870
3063.7013
3068.1737
3071.1630
3073.0217
3074.6912
3085.2930
3110.2050
3150.4661
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2768
-0.2946
-3.4525
3.4761
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.4087
-73.6498
-91.8573
-7.4530
-3.4687
0.5328
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