GENERAL INFO

Title: 000000101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5310
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: -420.246940206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6608 0.9771 -0.0006 4.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3937 -47.2743 -54.8557 5.1650 0.0051 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -420.246940463 Eh
Zero-point correction 0.110956 Eh
Thermal correction to Energy 0.118599 Eh
Thermal correction to Enthalpy 0.119543 Eh
Thermal correction to Gibbs Free Energy 0.078787 Eh
Sum of electronic and zero-point Energies -420.135985 Eh
Sum of electronic and thermal Energies -420.128341 Eh
Sum of electronic and thermal Enthalpies -420.127397 Eh
Sum of electronic and thermal Free Energies -420.168154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6567 0.9963 -0.0005 4.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6786 -47.1904 -54.8557 5.2060 0.0057 -0.0006

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