GENERAL INFO

Title: 000019511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15499
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: -994.720368517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9500 -6.8725 -0.0018 7.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2862 -138.5817 -143.1921 19.4489 0.0040 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -994.720369314 Eh
Zero-point correction 0.268862 Eh
Thermal correction to Energy 0.285740 Eh
Thermal correction to Enthalpy 0.286684 Eh
Thermal correction to Gibbs Free Energy 0.223783 Eh
Sum of electronic and zero-point Energies -994.451508 Eh
Sum of electronic and thermal Energies -994.434630 Eh
Sum of electronic and thermal Enthalpies -994.433685 Eh
Sum of electronic and thermal Free Energies -994.496587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9592 -6.8685 -0.0018 7.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2693 -138.2898 -143.1922 19.3551 0.0034 -0.0082

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