GENERAL INFO

Title: 000285561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Br
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: -440.951088629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0283 0.1904 -1.5572 2.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2341 -77.3119 -85.4990 1.0477 -11.7806 0.0361

JOB |

Energies

Energy Value Units
SCF Done: -440.951122468 Eh
Zero-point correction 0.229089 Eh
Thermal correction to Energy 0.241860 Eh
Thermal correction to Enthalpy 0.242805 Eh
Thermal correction to Gibbs Free Energy 0.186230 Eh
Sum of electronic and zero-point Energies -440.722033 Eh
Sum of electronic and thermal Energies -440.709262 Eh
Sum of electronic and thermal Enthalpies -440.708318 Eh
Sum of electronic and thermal Free Energies -440.764893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1433 1.0121 0.9782 2.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9364 -79.5651 -81.2018 -5.2098 -5.7634 -3.0006

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