GENERAL INFO

Title: 000151465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 1 N 1
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: -456.954194783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1820 1.3913 0.6958 1.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7424 -81.5596 -85.2632 -3.8984 -0.6583 0.4369

JOB |

Energies

Energy Value Units
SCF Done: -456.954155378 Eh
Zero-point correction 0.215707 Eh
Thermal correction to Energy 0.228604 Eh
Thermal correction to Enthalpy 0.229548 Eh
Thermal correction to Gibbs Free Energy 0.174098 Eh
Sum of electronic and zero-point Energies -456.738448 Eh
Sum of electronic and thermal Energies -456.725551 Eh
Sum of electronic and thermal Enthalpies -456.724607 Eh
Sum of electronic and thermal Free Energies -456.780057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.4291 -0.6418 1.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8852 -78.5568 -85.3179 4.7695 -0.3854 -0.7333

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