GENERAL INFO

Title: 000096856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 F 2 N 2 O 1
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: -921.545670064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -7.2926 -0.0005 7.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8077 -112.1481 -110.8874 0.0094 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -921.545670063 Eh
Zero-point correction 0.186074 Eh
Thermal correction to Energy 0.200907 Eh
Thermal correction to Enthalpy 0.201852 Eh
Thermal correction to Gibbs Free Energy 0.141278 Eh
Sum of electronic and zero-point Energies -921.359596 Eh
Sum of electronic and thermal Energies -921.344763 Eh
Sum of electronic and thermal Enthalpies -921.343818 Eh
Sum of electronic and thermal Free Energies -921.404392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 7.2926 0.0005 7.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8076 -111.8378 -110.8874 0.0002 0.0002 0.0016

Report data Creative Commons License
This HTML file Creative Commons License