GENERAL INFO

Title: 000154787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97418
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: -653.959244457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1292 -0.7362 0.0000 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0690 -80.1174 -90.2751 -0.3259 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -653.959252004 Eh
Zero-point correction 0.170872 Eh
Thermal correction to Energy 0.181290 Eh
Thermal correction to Enthalpy 0.182234 Eh
Thermal correction to Gibbs Free Energy 0.134659 Eh
Sum of electronic and zero-point Energies -653.788380 Eh
Sum of electronic and thermal Energies -653.777962 Eh
Sum of electronic and thermal Enthalpies -653.777018 Eh
Sum of electronic and thermal Free Energies -653.824593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1084 -0.8194 0.0000 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7886 -80.1654 -90.2757 -0.2161 0.0000 0.0005

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