GENERAL INFO
Title:
000081402
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49997
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 10 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:
-689.075165304
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3986
2.2435
0.0363
2.2790
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.5972
-79.2767
-96.5051
3.6494
1.0191
0.5038
JOB
|
Energies
Energy
Value
Units
SCF Done:
-689.075121042
Eh
Zero-point correction
0.198619
Eh
Thermal correction to Energy
0.210647
Eh
Thermal correction to Enthalpy
0.211591
Eh
Thermal correction to Gibbs Free Energy
0.159739
Eh
Sum of electronic and zero-point Energies
-688.876502
Eh
Sum of electronic and thermal Energies
-688.864474
Eh
Sum of electronic and thermal Enthalpies
-688.863530
Eh
Sum of electronic and thermal Free Energies
-688.915383
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.6206
67.0689
115.0618
176.7971
189.5383
237.9417
240.5581
281.4844
350.1053
383.4195
427.4712
461.3439
469.1730
471.6930
528.1888
560.6091
563.9933
596.1658
599.4505
632.9269
674.8848
692.7873
727.2406
756.7389
767.0846
788.7924
812.9461
827.0041
884.5626
900.2819
924.6751
960.9884
976.7574
990.7819
995.7789
1015.1644
1028.7693
1042.4402
1091.4073
1105.4645
1133.2600
1164.6525
1172.2713
1183.4641
1191.6459
1213.2944
1237.6295
1268.0544
1307.8380
1311.6157
1379.8021
1387.9589
1424.8737
1427.9226
1452.4721
1457.2366
1470.4448
1573.4168
1583.2050
1610.8862
1615.9761
1639.0416
2981.5502
3025.6944
3121.5710
3128.6822
3135.3808
3155.4719
3156.7100
3189.0743
3203.1311
3531.2889
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1390
2.2749
0.0001
2.2792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.7142
-79.7817
-96.5703
-3.6501
0.0016
0.0041
Report data
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