GENERAL INFO

Title: 000069598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 1 Cl 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: -916.436893013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7117 -1.6255 -0.0005 2.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7194 -73.0332 -78.9825 -3.5707 -0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -916.436868466 Eh
Zero-point correction 0.080239 Eh
Thermal correction to Energy 0.090213 Eh
Thermal correction to Enthalpy 0.091158 Eh
Thermal correction to Gibbs Free Energy 0.042293 Eh
Sum of electronic and zero-point Energies -916.356630 Eh
Sum of electronic and thermal Energies -916.346655 Eh
Sum of electronic and thermal Enthalpies -916.345711 Eh
Sum of electronic and thermal Free Energies -916.394575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1232 2.0762 0.0005 2.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6621 -76.1219 -78.9817 10.0242 0.0008 0.0003

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