GENERAL INFO

Title: 000285913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20Br2
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: -571.484981287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8104 -122.1786 -120.2323 0.0104 0.0005 1.2957

JOB |

Energies

Energy Value Units
SCF Done: -571.484986328 Eh
Zero-point correction 0.301079 Eh
Thermal correction to Energy 0.320091 Eh
Thermal correction to Enthalpy 0.321035 Eh
Thermal correction to Gibbs Free Energy 0.253139 Eh
Sum of electronic and zero-point Energies -571.183907 Eh
Sum of electronic and thermal Energies -571.164895 Eh
Sum of electronic and thermal Enthalpies -571.163951 Eh
Sum of electronic and thermal Free Energies -571.231848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4389 -104.8097 -119.9665 -0.0001 1.0472 0.0000

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