GENERAL INFO

Title: 000163866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 2 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: -682.392340446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4531 0.4621 1.5344 2.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5921 -79.4011 -72.8203 4.1804 -0.4266 -1.1664

JOB |

Energies

Energy Value Units
SCF Done: -682.392378668 Eh
Zero-point correction 0.129157 Eh
Thermal correction to Energy 0.139873 Eh
Thermal correction to Enthalpy 0.140817 Eh
Thermal correction to Gibbs Free Energy 0.090673 Eh
Sum of electronic and zero-point Energies -682.263222 Eh
Sum of electronic and thermal Energies -682.252506 Eh
Sum of electronic and thermal Enthalpies -682.251562 Eh
Sum of electronic and thermal Free Energies -682.301705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4107 -2.0959 1.4829 2.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5980 -76.0923 -72.2342 -0.2873 0.1209 0.5136

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