GENERAL INFO

Title: 000085772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54037
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: -782.580345653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5307 -0.9030 2.3539 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1796 -70.0325 -77.7673 3.7785 -6.1931 4.7986

JOB |

Energies

Energy Value Units
SCF Done: -782.580337362 Eh
Zero-point correction 0.134909 Eh
Thermal correction to Energy 0.144906 Eh
Thermal correction to Enthalpy 0.145850 Eh
Thermal correction to Gibbs Free Energy 0.096993 Eh
Sum of electronic and zero-point Energies -782.445429 Eh
Sum of electronic and thermal Energies -782.435432 Eh
Sum of electronic and thermal Enthalpies -782.434488 Eh
Sum of electronic and thermal Free Energies -782.483345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1293 2.1502 1.4138 2.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4862 -74.2179 -69.6974 4.5261 1.7771 -3.6005

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