GENERAL INFO

Title: 000012542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 F 1 N 1 O 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: -308.092025489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8309 -5.2306 0.0068 5.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9399 -28.5723 -28.6622 -1.6346 -0.0228 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -308.092023390 Eh
Zero-point correction 0.064858 Eh
Thermal correction to Energy 0.069517 Eh
Thermal correction to Enthalpy 0.070461 Eh
Thermal correction to Gibbs Free Energy 0.037129 Eh
Sum of electronic and zero-point Energies -308.027166 Eh
Sum of electronic and thermal Energies -308.022507 Eh
Sum of electronic and thermal Enthalpies -308.021563 Eh
Sum of electronic and thermal Free Energies -308.054894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0144 -5.1270 0.0065 5.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7701 -29.2782 -28.6621 -1.4463 -0.0220 -0.0014

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