GENERAL INFO

Title: 000010789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -420.214007475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3250 -3.9862 0.4757 5.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1885 -41.6693 -55.1337 9.8520 -0.9440 -0.1289

JOB |

Energies

Energy Value Units
SCF Done: -420.214018660 Eh
Zero-point correction 0.111352 Eh
Thermal correction to Energy 0.118832 Eh
Thermal correction to Enthalpy 0.119776 Eh
Thermal correction to Gibbs Free Energy 0.079131 Eh
Sum of electronic and zero-point Energies -420.102667 Eh
Sum of electronic and thermal Energies -420.095187 Eh
Sum of electronic and thermal Enthalpies -420.094243 Eh
Sum of electronic and thermal Free Energies -420.134887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3066 -4.0342 0.0019 5.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6943 -42.0603 -55.0640 9.9303 -0.0165 0.0088

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