GENERAL INFO

Title: 000223528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5BrCl2O
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: -1277.84176689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 0.8602 0.0210 0.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0227 -90.5022 -88.8521 5.2512 0.0399 -0.1142

JOB |

Energies

Energy Value Units
SCF Done: -1277.84173859 Eh
Zero-point correction 0.100266 Eh
Thermal correction to Energy 0.111654 Eh
Thermal correction to Enthalpy 0.112598 Eh
Thermal correction to Gibbs Free Energy 0.061272 Eh
Sum of electronic and zero-point Energies -1277.741473 Eh
Sum of electronic and thermal Energies -1277.730085 Eh
Sum of electronic and thermal Enthalpies -1277.729141 Eh
Sum of electronic and thermal Free Energies -1277.780466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7238 -0.6506 0.0011 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7666 -92.7038 -88.8478 -0.1539 -0.0026 0.0034

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