GENERAL INFO

Title: 000154783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97422
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: -653.964221889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0340 0.5385 0.0001 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9994 -78.5943 -90.3143 -9.0386 -0.0007 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -653.964222380 Eh
Zero-point correction 0.171077 Eh
Thermal correction to Energy 0.181462 Eh
Thermal correction to Enthalpy 0.182406 Eh
Thermal correction to Gibbs Free Energy 0.135005 Eh
Sum of electronic and zero-point Energies -653.793146 Eh
Sum of electronic and thermal Energies -653.782761 Eh
Sum of electronic and thermal Enthalpies -653.781817 Eh
Sum of electronic and thermal Free Energies -653.829218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0260 -0.5677 0.0001 2.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0693 -78.3575 -90.3145 -9.0981 0.0006 -0.0003

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