GENERAL INFO

Title: 000182301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 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: -994.731787222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6197 0.7730 0.0036 0.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1449 -137.3003 -143.2711 -4.7399 -0.0567 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -994.731791568 Eh
Zero-point correction 0.268959 Eh
Thermal correction to Energy 0.285691 Eh
Thermal correction to Enthalpy 0.286635 Eh
Thermal correction to Gibbs Free Energy 0.224298 Eh
Sum of electronic and zero-point Energies -994.462833 Eh
Sum of electronic and thermal Energies -994.446101 Eh
Sum of electronic and thermal Enthalpies -994.445157 Eh
Sum of electronic and thermal Free Energies -994.507494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6178 -0.7745 0.0018 0.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1693 -137.2952 -143.2710 4.8481 0.0004 -0.0178

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