GENERAL INFO

Title: 000000126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5290
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: -420.249799523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1125 3.1562 -0.0004 5.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6731 -44.8094 -54.8526 1.2083 0.0000 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -420.249799094 Eh
Zero-point correction 0.111187 Eh
Thermal correction to Energy 0.118754 Eh
Thermal correction to Enthalpy 0.119698 Eh
Thermal correction to Gibbs Free Energy 0.079101 Eh
Sum of electronic and zero-point Energies -420.138612 Eh
Sum of electronic and thermal Energies -420.131045 Eh
Sum of electronic and thermal Enthalpies -420.130101 Eh
Sum of electronic and thermal Free Energies -420.170698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1191 3.1476 0.0004 5.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8837 -44.8693 -54.8526 -1.1190 0.0002 0.0010

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