GENERAL INFO

Title: 000014098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9549
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: -497.565962864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1346 1.1975 -0.0920 2.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2231 -58.9939 -68.2518 -7.4779 0.2557 -0.3874

JOB |

Energies

Energy Value Units
SCF Done: -497.565961013 Eh
Zero-point correction 0.144859 Eh
Thermal correction to Energy 0.154569 Eh
Thermal correction to Enthalpy 0.155513 Eh
Thermal correction to Gibbs Free Energy 0.109244 Eh
Sum of electronic and zero-point Energies -497.421102 Eh
Sum of electronic and thermal Energies -497.411392 Eh
Sum of electronic and thermal Enthalpies -497.410448 Eh
Sum of electronic and thermal Free Energies -497.456717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1274 -1.2137 0.0009 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9165 -59.1526 -68.2685 -7.4815 -0.0156 -0.0070

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