GENERAL INFO

Title: 000090466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57342
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: -615.089328782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -2.3142 0.4958 2.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1015 -68.1866 -91.2096 -0.0038 0.0721 -2.3766

JOB |

Energies

Energy Value Units
SCF Done: -615.089324485 Eh
Zero-point correction 0.216008 Eh
Thermal correction to Energy 0.228024 Eh
Thermal correction to Enthalpy 0.228968 Eh
Thermal correction to Gibbs Free Energy 0.177629 Eh
Sum of electronic and zero-point Energies -614.873316 Eh
Sum of electronic and thermal Energies -614.861301 Eh
Sum of electronic and thermal Enthalpies -614.860356 Eh
Sum of electronic and thermal Free Energies -614.911695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 2.3064 -0.5309 2.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1013 -68.6578 -91.0936 -0.0300 -0.0283 -2.7649

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