GENERAL INFO

Title: 000283972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177873
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: -918.548235310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6726 0.8364 -0.0002 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8115 -109.8629 -135.0013 1.9148 0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -918.548236737 Eh
Zero-point correction 0.255560 Eh
Thermal correction to Energy 0.271203 Eh
Thermal correction to Enthalpy 0.272147 Eh
Thermal correction to Gibbs Free Energy 0.212208 Eh
Sum of electronic and zero-point Energies -918.292677 Eh
Sum of electronic and thermal Energies -918.277034 Eh
Sum of electronic and thermal Enthalpies -918.276090 Eh
Sum of electronic and thermal Free Energies -918.336029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6714 0.8431 0.0002 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8744 -109.8661 -135.0013 -1.8913 -0.0008 -0.0005

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