GENERAL INFO

Title: 000068114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -497.556108158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7992 0.2249 0.2110 1.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4839 -59.2637 -59.7358 2.4670 0.0415 -6.6916

JOB |

Energies

Energy Value Units
SCF Done: -497.556104012 Eh
Zero-point correction 0.144908 Eh
Thermal correction to Energy 0.154396 Eh
Thermal correction to Enthalpy 0.155340 Eh
Thermal correction to Gibbs Free Energy 0.109359 Eh
Sum of electronic and zero-point Energies -497.411196 Eh
Sum of electronic and thermal Energies -497.401708 Eh
Sum of electronic and thermal Enthalpies -497.400764 Eh
Sum of electronic and thermal Free Energies -497.446746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8075 -0.1658 0.1931 1.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0889 -53.2552 -65.8797 2.9705 -1.3690 1.1479

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