GENERAL INFO

Title: 000074626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41992
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: -420.246904472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3071 0.0017 -1.2716 1.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8010 -44.4945 -59.7669 0.0067 -7.0667 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -420.246903620 Eh
Zero-point correction 0.111207 Eh
Thermal correction to Energy 0.117904 Eh
Thermal correction to Enthalpy 0.118849 Eh
Thermal correction to Gibbs Free Energy 0.079783 Eh
Sum of electronic and zero-point Energies -420.135696 Eh
Sum of electronic and thermal Energies -420.128999 Eh
Sum of electronic and thermal Enthalpies -420.128055 Eh
Sum of electronic and thermal Free Energies -420.167121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3036 -0.0020 -1.2753 1.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5631 -44.4945 -59.7405 0.0091 6.8940 -0.0154

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