GENERAL INFO

Title: 000254531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Br4
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: -248.561728981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6489 2.5141 0.1500 2.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2509 -93.5572 -91.4490 -3.5719 2.1661 -0.8255

JOB |

Energies

Energy Value Units
SCF Done: -248.561718050 Eh
Zero-point correction 0.119477 Eh
Thermal correction to Energy 0.131596 Eh
Thermal correction to Enthalpy 0.132541 Eh
Thermal correction to Gibbs Free Energy 0.076124 Eh
Sum of electronic and zero-point Energies -248.442241 Eh
Sum of electronic and thermal Energies -248.430122 Eh
Sum of electronic and thermal Enthalpies -248.429177 Eh
Sum of electronic and thermal Free Energies -248.485594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3021 -2.5690 -0.2716 2.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1333 -91.3980 -90.8814 -1.9311 -1.4569 1.1956

Report data Creative Commons License
This HTML file Creative Commons License