GENERAL INFO

Title: 000068145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -462.443035517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5389 -2.4333 -2.7769 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7154 -53.4352 -58.7374 2.1025 -11.1745 -3.0745

JOB |

Energies

Energy Value Units
SCF Done: -462.443038661 Eh
Zero-point correction 0.116429 Eh
Thermal correction to Energy 0.124091 Eh
Thermal correction to Enthalpy 0.125036 Eh
Thermal correction to Gibbs Free Energy 0.083679 Eh
Sum of electronic and zero-point Energies -462.326609 Eh
Sum of electronic and thermal Energies -462.318947 Eh
Sum of electronic and thermal Enthalpies -462.318003 Eh
Sum of electronic and thermal Free Energies -462.359359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3721 2.3774 2.9095 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3008 -52.9838 -59.8182 -1.9689 11.5733 -3.1281

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