GENERAL INFO

Title: 000096596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 2 N 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: -540.813304209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0558 0.0002 0.0040 2.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0498 -59.4701 -61.4664 -0.0023 -0.0494 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -540.813304208 Eh
Zero-point correction 0.114479 Eh
Thermal correction to Energy 0.124167 Eh
Thermal correction to Enthalpy 0.125111 Eh
Thermal correction to Gibbs Free Energy 0.080579 Eh
Sum of electronic and zero-point Energies -540.698826 Eh
Sum of electronic and thermal Energies -540.689137 Eh
Sum of electronic and thermal Enthalpies -540.688193 Eh
Sum of electronic and thermal Free Energies -540.732725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0558 0.0000 0.0033 2.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9247 -59.4700 -61.4664 0.0001 -0.0413 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License