GENERAL INFO

Title: 000141113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73608
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: -223.013229310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5799 -2.9634 0.0993 3.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0907 -63.7459 -61.9817 -2.5417 -0.1993 0.0369

JOB |

Energies

Energy Value Units
SCF Done: -223.013244725 Eh
Zero-point correction 0.138735 Eh
Thermal correction to Energy 0.148276 Eh
Thermal correction to Enthalpy 0.149220 Eh
Thermal correction to Gibbs Free Energy 0.101877 Eh
Sum of electronic and zero-point Energies -222.874510 Eh
Sum of electronic and thermal Energies -222.864969 Eh
Sum of electronic and thermal Enthalpies -222.864025 Eh
Sum of electronic and thermal Free Energies -222.911368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2397 3.0117 -0.0019 3.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4077 -60.4361 -61.9749 2.0230 0.0075 -0.0051

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