GENERAL INFO

Title: 000103905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83399
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: -615.069144831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3638 0.2990 -2.4589 2.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3396 -78.4079 -92.9273 2.7538 -9.1398 0.1589

JOB |

Energies

Energy Value Units
SCF Done: -615.069132619 Eh
Zero-point correction 0.213916 Eh
Thermal correction to Energy 0.226675 Eh
Thermal correction to Enthalpy 0.227619 Eh
Thermal correction to Gibbs Free Energy 0.173282 Eh
Sum of electronic and zero-point Energies -614.855217 Eh
Sum of electronic and thermal Energies -614.842458 Eh
Sum of electronic and thermal Enthalpies -614.841513 Eh
Sum of electronic and thermal Free Energies -614.895851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4179 -0.0172 -2.4466 2.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9576 -78.7272 -93.2065 1.3505 8.6719 0.1016

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