GENERAL INFO
Title:
000113476
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87584
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 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:
-615.553480152
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8789
2.5007
0.2542
2.6629
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.1230
-77.8965
-77.0934
3.3787
0.4375
-0.0377
JOB
|
Energies
Energy
Value
Units
SCF Done:
-615.553463609
Eh
Zero-point correction
0.242663
Eh
Thermal correction to Energy
0.257660
Eh
Thermal correction to Enthalpy
0.258605
Eh
Thermal correction to Gibbs Free Energy
0.199112
Eh
Sum of electronic and zero-point Energies
-615.310801
Eh
Sum of electronic and thermal Energies
-615.295803
Eh
Sum of electronic and thermal Enthalpies
-615.294859
Eh
Sum of electronic and thermal Free Energies
-615.354352
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.9666
36.6555
72.5619
82.3704
108.8139
112.8915
117.2860
147.5168
214.8107
227.1875
232.2742
240.9820
264.1250
270.9061
342.3334
367.1769
414.7561
442.3609
506.1820
557.0688
628.8997
700.2175
708.9271
742.7928
775.5062
797.6840
818.0652
832.6396
886.3245
950.7936
955.9266
1008.8820
1017.8423
1041.3243
1050.8824
1061.1329
1089.0816
1110.7403
1112.5771
1131.0339
1136.5939
1191.0594
1228.0981
1240.8192
1246.1206
1263.7959
1288.7086
1303.5891
1335.6719
1359.6748
1362.5164
1390.6312
1396.1830
1398.2804
1453.4431
1454.0724
1463.0878
1470.6641
1473.6512
1475.4530
1476.0058
1488.0100
1488.9836
1603.2660
1649.0891
2977.1311
2984.2581
2989.0135
2993.1615
2998.9489
3004.2984
3016.9387
3037.8802
3056.3075
3060.7850
3068.7582
3077.2592
3090.1545
3095.5737
3103.4727
3123.7225
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8213
-2.5217
0.2405
2.6630
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.9750
-78.3697
-77.0861
3.2986
-0.5581
0.0690
Report data
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