GENERAL INFO

Title: 000070972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46624
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: -497.510225142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8257 -0.3501 -1.0022 1.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6600 -60.4894 -64.9250 0.2311 1.0833 -0.6877

JOB |

Energies

Energy Value Units
SCF Done: -497.510219344 Eh
Zero-point correction 0.145329 Eh
Thermal correction to Energy 0.154477 Eh
Thermal correction to Enthalpy 0.155421 Eh
Thermal correction to Gibbs Free Energy 0.108672 Eh
Sum of electronic and zero-point Energies -497.364891 Eh
Sum of electronic and thermal Energies -497.355742 Eh
Sum of electronic and thermal Enthalpies -497.354798 Eh
Sum of electronic and thermal Free Energies -497.401548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8218 0.3600 1.0018 1.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6858 -60.5489 -64.8440 -0.0949 -1.2124 -0.8833

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