GENERAL INFO

Title: 000157776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 4
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: -441.265644044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0399 -0.0001 0.0000 0.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9518 -132.2202 -114.4121 -0.0004 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -441.265644043 Eh
Zero-point correction 0.198037 Eh
Thermal correction to Energy 0.211635 Eh
Thermal correction to Enthalpy 0.212579 Eh
Thermal correction to Gibbs Free Energy 0.155511 Eh
Sum of electronic and zero-point Energies -441.067607 Eh
Sum of electronic and thermal Energies -441.054009 Eh
Sum of electronic and thermal Enthalpies -441.053065 Eh
Sum of electronic and thermal Free Energies -441.110133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0399 -0.0001 0.0000 0.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9650 -132.2202 -114.4121 -0.0003 -0.0003 -0.0009

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