GENERAL INFO

Title: 000154782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 1 N 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: -653.964151649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3622 0.0916 0.0001 1.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1629 -83.9014 -90.3270 -7.3620 -0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -653.964140513 Eh
Zero-point correction 0.171128 Eh
Thermal correction to Energy 0.181518 Eh
Thermal correction to Enthalpy 0.182463 Eh
Thermal correction to Gibbs Free Energy 0.135081 Eh
Sum of electronic and zero-point Energies -653.793013 Eh
Sum of electronic and thermal Energies -653.782622 Eh
Sum of electronic and thermal Enthalpies -653.781678 Eh
Sum of electronic and thermal Free Energies -653.829060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3599 0.1221 0.0001 1.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4354 -83.5746 -90.3271 -7.6748 -0.0008 0.0003

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