GENERAL INFO

Title: 000123588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 2 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: -598.747050082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1468 -2.0875 -0.0039 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9687 -60.3519 -63.7652 -10.1844 -0.0093 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -598.747055056 Eh
Zero-point correction 0.108968 Eh
Thermal correction to Energy 0.118144 Eh
Thermal correction to Enthalpy 0.119088 Eh
Thermal correction to Gibbs Free Energy 0.074262 Eh
Sum of electronic and zero-point Energies -598.638087 Eh
Sum of electronic and thermal Energies -598.628911 Eh
Sum of electronic and thermal Enthalpies -598.627967 Eh
Sum of electronic and thermal Free Energies -598.672793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1182 2.0893 0.0051 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6872 -60.8822 -63.7652 10.2226 0.0148 -0.0080

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