GENERAL INFO

Title: 000037506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 6
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: -233.626324693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3547 -114.8293 -108.2580 0.0318 -0.6971 -0.2563

JOB |

Energies

Energy Value Units
SCF Done: -233.626304499 Eh
Zero-point correction 0.047880 Eh
Thermal correction to Energy 0.061376 Eh
Thermal correction to Enthalpy 0.062320 Eh
Thermal correction to Gibbs Free Energy -0.000187 Eh
Sum of electronic and zero-point Energies -233.578424 Eh
Sum of electronic and thermal Energies -233.564929 Eh
Sum of electronic and thermal Enthalpies -233.563984 Eh
Sum of electronic and thermal Free Energies -233.626491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3914 -114.8395 -108.2113 0.0045 0.1974 0.0371

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