GENERAL INFO

Title: 000164907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 1 N 2 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: -554.776288790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4752 0.8409 0.0471 1.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7682 -56.1610 -64.7468 12.1444 0.5177 -1.1232

JOB |

Energies

Energy Value Units
SCF Done: -554.776308038 Eh
Zero-point correction 0.130720 Eh
Thermal correction to Energy 0.140502 Eh
Thermal correction to Enthalpy 0.141446 Eh
Thermal correction to Gibbs Free Energy 0.095049 Eh
Sum of electronic and zero-point Energies -554.645588 Eh
Sum of electronic and thermal Energies -554.635806 Eh
Sum of electronic and thermal Enthalpies -554.634862 Eh
Sum of electronic and thermal Free Energies -554.681259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4763 -0.8401 0.0091 1.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7184 -56.2117 -64.7525 -12.2255 0.0168 0.0037

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