GENERAL INFO

Title: 000142607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -301.513466014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1082 0.0676 -0.3359 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5577 -84.0975 -74.6726 0.4478 0.3474 -0.2257

JOB |

Energies

Energy Value Units
SCF Done: -301.513512357 Eh
Zero-point correction 0.195080 Eh
Thermal correction to Energy 0.207409 Eh
Thermal correction to Enthalpy 0.208353 Eh
Thermal correction to Gibbs Free Energy 0.152579 Eh
Sum of electronic and zero-point Energies -301.318433 Eh
Sum of electronic and thermal Energies -301.306104 Eh
Sum of electronic and thermal Enthalpies -301.305160 Eh
Sum of electronic and thermal Free Energies -301.360933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1051 -0.1812 0.3019 1.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5105 -83.9188 -74.6262 -1.2396 0.0967 -0.4003

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