GENERAL INFO

Title: 000097668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62549
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: -615.109898084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9129 3.3690 0.1898 4.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8164 -80.7781 -90.2492 8.5245 -0.1731 -0.7009

JOB |

Energies

Energy Value Units
SCF Done: -615.109899403 Eh
Zero-point correction 0.216103 Eh
Thermal correction to Energy 0.228141 Eh
Thermal correction to Enthalpy 0.229085 Eh
Thermal correction to Gibbs Free Energy 0.177736 Eh
Sum of electronic and zero-point Energies -614.893796 Eh
Sum of electronic and thermal Energies -614.881759 Eh
Sum of electronic and thermal Enthalpies -614.880815 Eh
Sum of electronic and thermal Free Energies -614.932164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9100 -3.3768 0.0143 4.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5281 -80.8161 -90.2325 8.3974 -0.0451 0.0331

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