GENERAL INFO

Title: 000184381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 1 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: -942.852837522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 -2.3748 0.3046 2.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5249 -132.1199 -121.3100 1.2836 0.1981 -0.8726

JOB |

Energies

Energy Value Units
SCF Done: -942.852851522 Eh
Zero-point correction 0.259713 Eh
Thermal correction to Energy 0.275769 Eh
Thermal correction to Enthalpy 0.276713 Eh
Thermal correction to Gibbs Free Energy 0.216223 Eh
Sum of electronic and zero-point Energies -942.593139 Eh
Sum of electronic and thermal Energies -942.577083 Eh
Sum of electronic and thermal Enthalpies -942.576139 Eh
Sum of electronic and thermal Free Energies -942.636628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0269 -2.3747 0.3102 2.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4863 -132.2474 -121.3223 0.4246 0.1784 -0.7855

Report data Creative Commons License
This HTML file Creative Commons License