GENERAL INFO

Title: 000140526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 1 Cl 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: -1622.81224661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9416 -0.0002 0.0000 0.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9994 -85.0689 -88.9405 -0.0003 0.0006 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1622.81224661 Eh
Zero-point correction 0.059551 Eh
Thermal correction to Energy 0.069278 Eh
Thermal correction to Enthalpy 0.070222 Eh
Thermal correction to Gibbs Free Energy 0.022043 Eh
Sum of electronic and zero-point Energies -1622.752696 Eh
Sum of electronic and thermal Energies -1622.742968 Eh
Sum of electronic and thermal Enthalpies -1622.742024 Eh
Sum of electronic and thermal Free Energies -1622.790203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9416 -0.0002 0.0000 0.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8848 -85.0689 -88.9405 0.0002 0.0006 -0.0011

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