GENERAL INFO

Title: 000068436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 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: -787.022158114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4761 -1.6634 -0.0002 1.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9973 -109.7598 -98.0916 -9.6428 -0.0003 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -787.022139508 Eh
Zero-point correction 0.168047 Eh
Thermal correction to Energy 0.180375 Eh
Thermal correction to Enthalpy 0.181319 Eh
Thermal correction to Gibbs Free Energy 0.128914 Eh
Sum of electronic and zero-point Energies -786.854093 Eh
Sum of electronic and thermal Energies -786.841764 Eh
Sum of electronic and thermal Enthalpies -786.840820 Eh
Sum of electronic and thermal Free Energies -786.893225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5152 1.6518 0.0002 1.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4398 -109.1758 -98.0918 10.5650 0.0000 0.0017

Report data Creative Commons License
This HTML file Creative Commons License