GENERAL INFO

Title: 000009817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 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: -581.434187547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3738 -2.3964 -0.0027 3.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6003 -64.7138 -75.2738 2.1260 -0.0028 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -581.434157047 Eh
Zero-point correction 0.091787 Eh
Thermal correction to Energy 0.100643 Eh
Thermal correction to Enthalpy 0.101587 Eh
Thermal correction to Gibbs Free Energy 0.056315 Eh
Sum of electronic and zero-point Energies -581.342371 Eh
Sum of electronic and thermal Energies -581.333514 Eh
Sum of electronic and thermal Enthalpies -581.332570 Eh
Sum of electronic and thermal Free Energies -581.377842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 2.9449 -0.0007 3.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6711 -62.8538 -75.2730 -3.0261 0.0025 0.0007

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