GENERAL INFO

Title: 000101498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 1 N 2 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: -438.270372009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4921 3.7776 -0.0005 5.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2862 -36.9489 -45.0647 -4.4673 0.0017 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -438.270365536 Eh
Zero-point correction 0.070726 Eh
Thermal correction to Energy 0.076951 Eh
Thermal correction to Enthalpy 0.077895 Eh
Thermal correction to Gibbs Free Energy 0.040107 Eh
Sum of electronic and zero-point Energies -438.199639 Eh
Sum of electronic and thermal Energies -438.193414 Eh
Sum of electronic and thermal Enthalpies -438.192470 Eh
Sum of electronic and thermal Free Energies -438.230258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3805 3.8778 -0.0005 5.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3225 -37.5301 -45.0647 -5.4819 0.0019 0.0006

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