GENERAL INFO

Title: 000253061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158598
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: -401.703530649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3839 1.6069 0.5346 2.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0602 -76.5429 -74.2220 3.4106 -0.8133 -4.0846

JOB |

Energies

Energy Value Units
SCF Done: -401.703519854 Eh
Zero-point correction 0.200417 Eh
Thermal correction to Energy 0.211888 Eh
Thermal correction to Enthalpy 0.212832 Eh
Thermal correction to Gibbs Free Energy 0.160720 Eh
Sum of electronic and zero-point Energies -401.503103 Eh
Sum of electronic and thermal Energies -401.491632 Eh
Sum of electronic and thermal Enthalpies -401.490687 Eh
Sum of electronic and thermal Free Energies -401.542800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 1.1652 0.1758 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3655 -76.6809 -72.7007 0.3242 -1.1520 -3.4465

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