GENERAL INFO

Title: 000265790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14Br2
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: -415.709190928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.8438 -0.0002 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8115 -94.4099 -87.9737 -0.0006 -0.0010 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -415.709190928 Eh
Zero-point correction 0.218584 Eh
Thermal correction to Energy 0.229048 Eh
Thermal correction to Enthalpy 0.229992 Eh
Thermal correction to Gibbs Free Energy 0.181462 Eh
Sum of electronic and zero-point Energies -415.490607 Eh
Sum of electronic and thermal Energies -415.480143 Eh
Sum of electronic and thermal Enthalpies -415.479199 Eh
Sum of electronic and thermal Free Energies -415.527729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.8438 0.0002 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8115 -89.4218 -87.9737 0.0000 0.0010 0.0001

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