GENERAL INFO

Title: 000264949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O2
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: -611.759259051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4567 -5.1427 0.0004 5.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8405 -78.1263 -82.9939 13.3574 -0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -611.759264945 Eh
Zero-point correction 0.165173 Eh
Thermal correction to Energy 0.175091 Eh
Thermal correction to Enthalpy 0.176036 Eh
Thermal correction to Gibbs Free Energy 0.129731 Eh
Sum of electronic and zero-point Energies -611.594092 Eh
Sum of electronic and thermal Energies -611.584173 Eh
Sum of electronic and thermal Enthalpies -611.583229 Eh
Sum of electronic and thermal Free Energies -611.629534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4921 5.1256 0.0004 5.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7762 -77.8144 -82.9939 13.0990 0.0013 -0.0010

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