GENERAL INFO

Title: 000177812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104939
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: -766.090779808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3004 1.0087 0.3719 4.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5749 -85.5488 -89.0444 -1.6844 -4.9139 -2.1106

JOB |

Energies

Energy Value Units
SCF Done: -766.090784928 Eh
Zero-point correction 0.169276 Eh
Thermal correction to Energy 0.182355 Eh
Thermal correction to Enthalpy 0.183299 Eh
Thermal correction to Gibbs Free Energy 0.127911 Eh
Sum of electronic and zero-point Energies -765.921509 Eh
Sum of electronic and thermal Energies -765.908430 Eh
Sum of electronic and thermal Enthalpies -765.907486 Eh
Sum of electronic and thermal Free Energies -765.962874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2565 1.2324 0.1076 4.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4417 -86.9997 -87.8738 -4.5721 -3.9506 -2.7832

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