GENERAL INFO

Title: 000007113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 1
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: -615.092633099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6939 2.5896 0.0010 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3333 -86.9851 -83.9906 13.1729 0.0048 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -615.092637123 Eh
Zero-point correction 0.214196 Eh
Thermal correction to Energy 0.226240 Eh
Thermal correction to Enthalpy 0.227184 Eh
Thermal correction to Gibbs Free Energy 0.175124 Eh
Sum of electronic and zero-point Energies -614.878441 Eh
Sum of electronic and thermal Energies -614.866397 Eh
Sum of electronic and thermal Enthalpies -614.865453 Eh
Sum of electronic and thermal Free Energies -614.917513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6652 -2.6191 0.0004 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5750 -87.3809 -83.9906 -13.0302 0.0019 0.0016

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