GENERAL INFO

Title: 000096413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -766.106826203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2341 0.0000 0.0001 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3268 -80.1726 -92.7545 0.0000 0.0005 1.9101

JOB |

Energies

Energy Value Units
SCF Done: -766.106826214 Eh
Zero-point correction 0.171285 Eh
Thermal correction to Energy 0.183921 Eh
Thermal correction to Enthalpy 0.184865 Eh
Thermal correction to Gibbs Free Energy 0.130957 Eh
Sum of electronic and zero-point Energies -765.935541 Eh
Sum of electronic and thermal Energies -765.922905 Eh
Sum of electronic and thermal Enthalpies -765.921961 Eh
Sum of electronic and thermal Free Energies -765.975869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2341 0.0000 -0.0001 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2033 -80.1692 -92.7579 -0.0001 -0.0004 1.8987

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