GENERAL INFO

Title: 000230906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12O2
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: -918.621428519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7310 0.4136 -1.4318 3.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0085 -106.9813 -134.0766 11.7452 -0.7723 -6.9399

JOB |

Energies

Energy Value Units
SCF Done: -918.621428477 Eh
Zero-point correction 0.257022 Eh
Thermal correction to Energy 0.272179 Eh
Thermal correction to Enthalpy 0.273123 Eh
Thermal correction to Gibbs Free Energy 0.215917 Eh
Sum of electronic and zero-point Energies -918.364407 Eh
Sum of electronic and thermal Energies -918.349250 Eh
Sum of electronic and thermal Enthalpies -918.348306 Eh
Sum of electronic and thermal Free Energies -918.405511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7370 0.3835 1.4287 3.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7540 -107.2945 -134.1262 -11.5070 -0.7773 6.7643

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