GENERAL INFO

Title: 000225683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O
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: -615.115442826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8734 -3.1204 -0.1846 4.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0981 -80.4065 -90.5633 11.6180 0.3642 0.8735

JOB |

Energies

Energy Value Units
SCF Done: -615.115450167 Eh
Zero-point correction 0.217975 Eh
Thermal correction to Energy 0.229285 Eh
Thermal correction to Enthalpy 0.230229 Eh
Thermal correction to Gibbs Free Energy 0.180694 Eh
Sum of electronic and zero-point Energies -614.897475 Eh
Sum of electronic and thermal Energies -614.886165 Eh
Sum of electronic and thermal Enthalpies -614.885221 Eh
Sum of electronic and thermal Free Energies -614.934756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8130 -3.1762 -0.1614 4.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2189 -81.1164 -90.5641 11.6303 0.3231 0.8970

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