GENERAL INFO

Title: 000009594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 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: -538.832689037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6879 -5.6769 0.0083 5.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6408 -64.3453 -66.3192 -3.6374 0.0303 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -538.832683681 Eh
Zero-point correction 0.143736 Eh
Thermal correction to Energy 0.153016 Eh
Thermal correction to Enthalpy 0.153960 Eh
Thermal correction to Gibbs Free Energy 0.108657 Eh
Sum of electronic and zero-point Energies -538.688947 Eh
Sum of electronic and thermal Energies -538.679668 Eh
Sum of electronic and thermal Enthalpies -538.678723 Eh
Sum of electronic and thermal Free Energies -538.724027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9405 5.5956 0.0104 5.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5933 -64.3326 -66.3193 -2.8710 -0.0344 -0.0065

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