GENERAL INFO

Title: 000187423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 O 2
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: -718.948841453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8825 0.3468 -0.0028 0.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0492 -57.2920 -71.6539 -3.5166 -0.0051 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -718.948840655 Eh
Zero-point correction 0.109006 Eh
Thermal correction to Energy 0.118886 Eh
Thermal correction to Enthalpy 0.119830 Eh
Thermal correction to Gibbs Free Energy 0.073966 Eh
Sum of electronic and zero-point Energies -718.839835 Eh
Sum of electronic and thermal Energies -718.829955 Eh
Sum of electronic and thermal Enthalpies -718.829011 Eh
Sum of electronic and thermal Free Energies -718.874875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8710 0.3747 -0.0035 0.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0679 -57.0414 -71.6539 -3.0356 -0.0048 0.0043

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