GENERAL INFO

Title: 000145302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 F 2 O 4
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: -1113.72641311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -2.5726 -0.0049 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1926 -130.2813 -121.3043 0.0024 1.3598 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -1113.72642073 Eh
Zero-point correction 0.197295 Eh
Thermal correction to Energy 0.216236 Eh
Thermal correction to Enthalpy 0.217180 Eh
Thermal correction to Gibbs Free Energy 0.146368 Eh
Sum of electronic and zero-point Energies -1113.529126 Eh
Sum of electronic and thermal Energies -1113.510185 Eh
Sum of electronic and thermal Enthalpies -1113.509241 Eh
Sum of electronic and thermal Free Energies -1113.580052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.5726 0.0000 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2215 -130.4887 -121.2754 -0.0080 1.3606 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License