GENERAL INFO

Title: 000042040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 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: -637.839215252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5144 1.7402 -0.0007 2.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6387 -88.5195 -82.4776 2.1491 -0.0006 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -637.839216143 Eh
Zero-point correction 0.178152 Eh
Thermal correction to Energy 0.189666 Eh
Thermal correction to Enthalpy 0.190610 Eh
Thermal correction to Gibbs Free Energy 0.140106 Eh
Sum of electronic and zero-point Energies -637.661064 Eh
Sum of electronic and thermal Energies -637.649550 Eh
Sum of electronic and thermal Enthalpies -637.648606 Eh
Sum of electronic and thermal Free Energies -637.699110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5086 -1.7452 0.0011 2.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8741 -88.4057 -82.4776 2.1305 -0.0016 0.0080

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