GENERAL INFO

Title: 000025128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 F 1 N 1 O 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: -383.138183949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0796 -2.9889 0.0188 3.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9363 -33.3014 -34.2611 -3.7433 -3.0388 -1.3964

JOB |

Energies

Energy Value Units
SCF Done: -383.138189828 Eh
Zero-point correction 0.066755 Eh
Thermal correction to Energy 0.073394 Eh
Thermal correction to Enthalpy 0.074339 Eh
Thermal correction to Gibbs Free Energy 0.035452 Eh
Sum of electronic and zero-point Energies -383.071435 Eh
Sum of electronic and thermal Energies -383.064795 Eh
Sum of electronic and thermal Enthalpies -383.063851 Eh
Sum of electronic and thermal Free Energies -383.102738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3700 2.6588 0.7568 3.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4089 -34.8384 -33.4241 -4.3232 1.8325 1.5760

Report data Creative Commons License
This HTML file Creative Commons License