GENERAL INFO

Title: 000144609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 6 N 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: -769.193874606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0018 -0.0172 0.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0646 -56.0713 -61.7762 0.0018 0.0968 0.1791

JOB |

Energies

Energy Value Units
SCF Done: -769.193871467 Eh
Zero-point correction 0.071561 Eh
Thermal correction to Energy 0.081651 Eh
Thermal correction to Enthalpy 0.082595 Eh
Thermal correction to Gibbs Free Energy 0.033193 Eh
Sum of electronic and zero-point Energies -769.122311 Eh
Sum of electronic and thermal Energies -769.112221 Eh
Sum of electronic and thermal Enthalpies -769.111276 Eh
Sum of electronic and thermal Free Energies -769.160678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0023 -0.0171 0.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0668 -56.0616 -61.7788 0.0045 -0.0154 0.0212

Report data Creative Commons License
This HTML file Creative Commons License