GENERAL INFO

Title: 000013228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10185
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: -456.972094452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5809 -2.5804 0.4795 2.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6050 -78.7435 -85.0188 -7.5726 -0.2917 -2.7519

JOB |

Energies

Energy Value Units
SCF Done: -456.972052345 Eh
Zero-point correction 0.217536 Eh
Thermal correction to Energy 0.230025 Eh
Thermal correction to Enthalpy 0.230969 Eh
Thermal correction to Gibbs Free Energy 0.176608 Eh
Sum of electronic and zero-point Energies -456.754516 Eh
Sum of electronic and thermal Energies -456.742028 Eh
Sum of electronic and thermal Enthalpies -456.741084 Eh
Sum of electronic and thermal Free Energies -456.795444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3927 2.2458 0.4925 2.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9378 -75.0262 -84.9781 0.0254 1.7563 2.6404

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