GENERAL INFO

Title: 000297546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7HF4N
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: -720.645545147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8175 -0.0014 0.0003 3.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3114 -75.2580 -63.2230 -0.0020 0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -720.645545146 Eh
Zero-point correction 0.063702 Eh
Thermal correction to Energy 0.073631 Eh
Thermal correction to Enthalpy 0.074575 Eh
Thermal correction to Gibbs Free Energy 0.028026 Eh
Sum of electronic and zero-point Energies -720.581843 Eh
Sum of electronic and thermal Energies -720.571914 Eh
Sum of electronic and thermal Enthalpies -720.570970 Eh
Sum of electronic and thermal Free Energies -720.617519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8175 0.0054 0.0003 3.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8677 -75.2580 -63.2230 -0.0029 0.0014 0.0001

Report data Creative Commons License
This HTML file Creative Commons License