GENERAL INFO

Title: 000067872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40886
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: -581.435019952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1438 -0.1049 0.0027 2.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4666 -63.2167 -75.2813 0.2075 -0.0065 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -581.435019994 Eh
Zero-point correction 0.091739 Eh
Thermal correction to Energy 0.100616 Eh
Thermal correction to Enthalpy 0.101561 Eh
Thermal correction to Gibbs Free Energy 0.056085 Eh
Sum of electronic and zero-point Energies -581.343281 Eh
Sum of electronic and thermal Energies -581.334404 Eh
Sum of electronic and thermal Enthalpies -581.333459 Eh
Sum of electronic and thermal Free Energies -581.378935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1438 0.1045 -0.0007 2.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5803 -63.2153 -75.2814 -0.2921 0.0024 -0.0003

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