GENERAL INFO

Title: 000143517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 F 1 O 1
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: -457.039672956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4033 -0.2759 0.0000 2.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7935 -64.1251 -67.3224 4.4916 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -457.039672333 Eh
Zero-point correction 0.089123 Eh
Thermal correction to Energy 0.097932 Eh
Thermal correction to Enthalpy 0.098876 Eh
Thermal correction to Gibbs Free Energy 0.053772 Eh
Sum of electronic and zero-point Energies -456.950549 Eh
Sum of electronic and thermal Energies -456.941740 Eh
Sum of electronic and thermal Enthalpies -456.940796 Eh
Sum of electronic and thermal Free Energies -456.985901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3851 0.4045 0.0000 2.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1997 -64.6374 -67.3227 -5.4561 -0.0006 0.0004

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