GENERAL INFO

Title: 000006998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3181
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: -420.246892947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1137 -2.1311 0.0004 5.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6760 -42.0909 -54.8724 -0.6523 0.0031 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -420.246891488 Eh
Zero-point correction 0.111186 Eh
Thermal correction to Energy 0.118797 Eh
Thermal correction to Enthalpy 0.119741 Eh
Thermal correction to Gibbs Free Energy 0.079104 Eh
Sum of electronic and zero-point Energies -420.135706 Eh
Sum of electronic and thermal Energies -420.128095 Eh
Sum of electronic and thermal Enthalpies -420.127151 Eh
Sum of electronic and thermal Free Energies -420.167788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1043 2.1535 -0.0004 5.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4829 -42.2995 -54.8723 0.9169 -0.0031 0.0015

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