GENERAL INFO

Title: 000238591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14BrN
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: -456.989780776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1719 2.1073 0.0051 2.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7417 -78.5292 -87.6334 7.5955 0.0205 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -456.989733803 Eh
Zero-point correction 0.215280 Eh
Thermal correction to Energy 0.228391 Eh
Thermal correction to Enthalpy 0.229335 Eh
Thermal correction to Gibbs Free Energy 0.175817 Eh
Sum of electronic and zero-point Energies -456.774454 Eh
Sum of electronic and thermal Energies -456.761343 Eh
Sum of electronic and thermal Enthalpies -456.760399 Eh
Sum of electronic and thermal Free Energies -456.813917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4032 2.0754 -0.0059 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6741 -72.5895 -87.6332 -6.8695 0.0187 -0.0165

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