GENERAL INFO

Title: 000136288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -554.824079379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1094 3.4694 -1.0287 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7150 -63.4398 -66.1355 1.3595 -0.3556 3.8571

JOB |

Energies

Energy Value Units
SCF Done: -554.824060223 Eh
Zero-point correction 0.132820 Eh
Thermal correction to Energy 0.143010 Eh
Thermal correction to Enthalpy 0.143954 Eh
Thermal correction to Gibbs Free Energy 0.096546 Eh
Sum of electronic and zero-point Energies -554.691241 Eh
Sum of electronic and thermal Energies -554.681051 Eh
Sum of electronic and thermal Enthalpies -554.680106 Eh
Sum of electronic and thermal Free Energies -554.727514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8799 -3.5063 -1.3099 4.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0478 -63.6886 -66.7893 0.3085 -0.2257 -3.9992

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