GENERAL INFO

Title: 000000243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5203
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: -420.277296541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7124 -1.3509 -0.0002 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5924 -49.6213 -54.9465 -6.1077 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -420.277301855 Eh
Zero-point correction 0.112543 Eh
Thermal correction to Energy 0.119827 Eh
Thermal correction to Enthalpy 0.120771 Eh
Thermal correction to Gibbs Free Energy 0.080390 Eh
Sum of electronic and zero-point Energies -420.164759 Eh
Sum of electronic and thermal Energies -420.157475 Eh
Sum of electronic and thermal Enthalpies -420.156531 Eh
Sum of electronic and thermal Free Energies -420.196912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6803 -1.3907 0.0002 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0495 -49.9694 -54.9465 5.8914 0.0005 -0.0007

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