GENERAL INFO

Title: 000014517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -423.195337089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5832 0.0014 -0.0011 2.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0225 -41.0722 -52.7511 -0.0057 0.0041 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -423.195337089 Eh
Zero-point correction 0.088820 Eh
Thermal correction to Energy 0.095913 Eh
Thermal correction to Enthalpy 0.096857 Eh
Thermal correction to Gibbs Free Energy 0.057036 Eh
Sum of electronic and zero-point Energies -423.106517 Eh
Sum of electronic and thermal Energies -423.099424 Eh
Sum of electronic and thermal Enthalpies -423.098480 Eh
Sum of electronic and thermal Free Energies -423.138301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5832 0.0011 0.0011 2.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6708 -41.0722 -52.7511 0.0019 0.0040 0.0000

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