GENERAL INFO

Title: 000007368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3
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: -568.657614050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9799 0.0963 0.0042 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3178 -50.0434 -60.9485 0.2000 -0.0043 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -568.657615506 Eh
Zero-point correction 0.101984 Eh
Thermal correction to Energy 0.109349 Eh
Thermal correction to Enthalpy 0.110294 Eh
Thermal correction to Gibbs Free Energy 0.069698 Eh
Sum of electronic and zero-point Energies -568.555632 Eh
Sum of electronic and thermal Energies -568.548266 Eh
Sum of electronic and thermal Enthalpies -568.547322 Eh
Sum of electronic and thermal Free Energies -568.587918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9805 0.0708 -0.0002 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2186 -50.0407 -60.9485 -0.1474 0.0010 -0.0005

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