GENERAL INFO

Title: 000297434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9F12NO2
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: -1978.31330370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1058 1.4360 -1.6720 3.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1712 -154.5839 -175.5837 -5.6489 -5.9220 -6.1519

JOB |

Energies

Energy Value Units
SCF Done: -1978.31323331 Eh
Zero-point correction 0.231589 Eh
Thermal correction to Energy 0.258980 Eh
Thermal correction to Enthalpy 0.259924 Eh
Thermal correction to Gibbs Free Energy 0.173468 Eh
Sum of electronic and zero-point Energies -1978.081644 Eh
Sum of electronic and thermal Energies -1978.054253 Eh
Sum of electronic and thermal Enthalpies -1978.053309 Eh
Sum of electronic and thermal Free Energies -1978.139765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7987 1.5812 -2.0407 3.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1990 -154.4693 -176.1258 -2.9840 -7.1582 -7.3752

Report data Creative Commons License
This HTML file Creative Commons License