GENERAL INFO

Title: 000011122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7445
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: -420.228939279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8363 -0.3470 -0.0015 0.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0094 -45.1141 -52.0758 -8.9481 0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -420.228915289 Eh
Zero-point correction 0.110046 Eh
Thermal correction to Energy 0.118079 Eh
Thermal correction to Enthalpy 0.119023 Eh
Thermal correction to Gibbs Free Energy 0.077250 Eh
Sum of electronic and zero-point Energies -420.118870 Eh
Sum of electronic and thermal Energies -420.110837 Eh
Sum of electronic and thermal Enthalpies -420.109892 Eh
Sum of electronic and thermal Free Energies -420.151665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 -0.2919 -0.0015 0.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8363 -46.3910 -52.0750 -10.2423 0.0004 0.0010

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