GENERAL INFO

Title: 000222278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Br
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: -401.703026280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3430 -1.7202 0.0510 2.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8589 -74.1945 -79.3915 4.5850 -1.5849 -0.6433

JOB |

Energies

Energy Value Units
SCF Done: -401.703046745 Eh
Zero-point correction 0.199102 Eh
Thermal correction to Energy 0.211106 Eh
Thermal correction to Enthalpy 0.212050 Eh
Thermal correction to Gibbs Free Energy 0.159285 Eh
Sum of electronic and zero-point Energies -401.503945 Eh
Sum of electronic and thermal Energies -401.491941 Eh
Sum of electronic and thermal Enthalpies -401.490996 Eh
Sum of electronic and thermal Free Energies -401.543762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7110 1.3538 0.0789 2.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6684 -70.8007 -79.4028 2.9132 1.3642 1.0260

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