GENERAL INFO

Title: 000023029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 Cl 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: -782.578073988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5081 -0.0045 -0.2981 0.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5007 -68.0491 -77.9544 0.0828 1.0066 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -782.578078446 Eh
Zero-point correction 0.135513 Eh
Thermal correction to Energy 0.145417 Eh
Thermal correction to Enthalpy 0.146361 Eh
Thermal correction to Gibbs Free Energy 0.097217 Eh
Sum of electronic and zero-point Energies -782.442566 Eh
Sum of electronic and thermal Energies -782.432661 Eh
Sum of electronic and thermal Enthalpies -782.431717 Eh
Sum of electronic and thermal Free Energies -782.480862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 0.0037 0.2914 0.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5826 -68.0488 -77.8495 -0.0010 -0.4229 -0.0036

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