GENERAL INFO

Title: 000095365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 2
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: -689.052652728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1121 5.7650 -1.2100 5.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7070 -103.8609 -86.2817 6.9269 -4.5038 4.6621

JOB |

Energies

Energy Value Units
SCF Done: -689.052676117 Eh
Zero-point correction 0.198299 Eh
Thermal correction to Energy 0.210387 Eh
Thermal correction to Enthalpy 0.211331 Eh
Thermal correction to Gibbs Free Energy 0.158464 Eh
Sum of electronic and zero-point Energies -688.854377 Eh
Sum of electronic and thermal Energies -688.842289 Eh
Sum of electronic and thermal Enthalpies -688.841345 Eh
Sum of electronic and thermal Free Energies -688.894212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2374 -5.8160 -0.7593 5.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9114 -104.2699 -85.4838 -8.5423 1.6479 -1.9945

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