GENERAL INFO

Title: 000069854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -574.625064134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4282 -1.6106 -0.0158 3.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1300 -56.8416 -62.9190 4.7055 -0.0484 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -574.625042794 Eh
Zero-point correction 0.119148 Eh
Thermal correction to Energy 0.128600 Eh
Thermal correction to Enthalpy 0.129544 Eh
Thermal correction to Gibbs Free Energy 0.083375 Eh
Sum of electronic and zero-point Energies -574.505895 Eh
Sum of electronic and thermal Energies -574.496443 Eh
Sum of electronic and thermal Enthalpies -574.495498 Eh
Sum of electronic and thermal Free Energies -574.541667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3236 1.8168 0.0147 3.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5226 -56.1483 -62.9188 -3.7600 0.0438 -0.0043

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