GENERAL INFO

Title: 000285373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F3
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: -607.913128741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5723 0.0019 1.8410 3.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1248 -57.4716 -64.5049 0.0039 5.6037 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -607.913128833 Eh
Zero-point correction 0.130260 Eh
Thermal correction to Energy 0.139848 Eh
Thermal correction to Enthalpy 0.140793 Eh
Thermal correction to Gibbs Free Energy 0.093132 Eh
Sum of electronic and zero-point Energies -607.782869 Eh
Sum of electronic and thermal Energies -607.773280 Eh
Sum of electronic and thermal Enthalpies -607.772336 Eh
Sum of electronic and thermal Free Energies -607.819997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5543 -0.0008 1.8659 3.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1445 -57.4716 -64.5580 0.0012 -5.2521 -0.0005

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