GENERAL INFO

Title: 000067584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -726.145392637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4984 2.0910 -0.6469 3.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0131 -74.6238 -91.6659 7.1043 -1.0843 -9.0507

JOB |

Energies

Energy Value Units
SCF Done: -726.145373031 Eh
Zero-point correction 0.195092 Eh
Thermal correction to Energy 0.208416 Eh
Thermal correction to Enthalpy 0.209360 Eh
Thermal correction to Gibbs Free Energy 0.153931 Eh
Sum of electronic and zero-point Energies -725.950281 Eh
Sum of electronic and thermal Energies -725.936957 Eh
Sum of electronic and thermal Enthalpies -725.936013 Eh
Sum of electronic and thermal Free Energies -725.991442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5337 -2.1260 -0.3003 3.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6143 -70.2588 -95.7612 -6.0165 -1.8650 -1.1642

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