GENERAL INFO

Title: 000223314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O2
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: -880.541666766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5803 4.0852 1.1046 4.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1666 -119.1481 -122.8126 -4.5834 -0.5251 5.3589

JOB |

Energies

Energy Value Units
SCF Done: -880.541648099 Eh
Zero-point correction 0.249922 Eh
Thermal correction to Energy 0.265320 Eh
Thermal correction to Enthalpy 0.266264 Eh
Thermal correction to Gibbs Free Energy 0.206665 Eh
Sum of electronic and zero-point Energies -880.291727 Eh
Sum of electronic and thermal Energies -880.276328 Eh
Sum of electronic and thermal Enthalpies -880.275384 Eh
Sum of electronic and thermal Free Energies -880.334983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5995 4.2015 -0.4430 4.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1446 -115.7704 -125.9844 -4.4504 0.9827 2.9911

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