GENERAL INFO

Title: 000079060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Br 2
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: -223.016983332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 0.1039 -0.8185 0.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7316 -61.8872 -61.9286 5.2183 -0.9936 -0.2061

JOB |

Energies

Energy Value Units
SCF Done: -223.016969609 Eh
Zero-point correction 0.138027 Eh
Thermal correction to Energy 0.147672 Eh
Thermal correction to Enthalpy 0.148616 Eh
Thermal correction to Gibbs Free Energy 0.101996 Eh
Sum of electronic and zero-point Energies -222.878943 Eh
Sum of electronic and thermal Energies -222.869298 Eh
Sum of electronic and thermal Enthalpies -222.868354 Eh
Sum of electronic and thermal Free Energies -222.914974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 -0.1750 0.8155 0.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1922 -59.4278 -61.6149 -0.4815 0.0266 -0.5822

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