GENERAL INFO

Title: 000009591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -370.319047858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2997 -1.6735 -0.0001 2.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1336 -40.3498 -49.5700 -4.7050 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -370.319050912 Eh
Zero-point correction 0.118520 Eh
Thermal correction to Energy 0.124477 Eh
Thermal correction to Enthalpy 0.125421 Eh
Thermal correction to Gibbs Free Energy 0.088285 Eh
Sum of electronic and zero-point Energies -370.200531 Eh
Sum of electronic and thermal Energies -370.194574 Eh
Sum of electronic and thermal Enthalpies -370.193630 Eh
Sum of electronic and thermal Free Energies -370.230766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 -1.6693 0.0001 2.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8714 -40.3100 -49.5700 4.4922 -0.0004 0.0002

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