GENERAL INFO

Title: 000238525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Br4O
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: -441.472118310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.0011 0.1771 0.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8636 -123.8926 -121.4418 -6.4558 0.1514 0.0233

JOB |

Energies

Energy Value Units
SCF Done: -441.472160213 Eh
Zero-point correction 0.204757 Eh
Thermal correction to Energy 0.222658 Eh
Thermal correction to Enthalpy 0.223602 Eh
Thermal correction to Gibbs Free Energy 0.155547 Eh
Sum of electronic and zero-point Energies -441.267403 Eh
Sum of electronic and thermal Energies -441.249503 Eh
Sum of electronic and thermal Enthalpies -441.248558 Eh
Sum of electronic and thermal Free Energies -441.316613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0036 -0.1780 0.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6264 -121.1304 -121.3868 9.1561 -0.0210 -0.0029

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