GENERAL INFO

Title: 000263036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167953
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: -456.970201928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4220 0.7982 -0.1964 4.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4317 -76.9221 -86.5462 -5.0191 0.7789 -2.0008

JOB |

Energies

Energy Value Units
SCF Done: -456.970232021 Eh
Zero-point correction 0.216409 Eh
Thermal correction to Energy 0.229246 Eh
Thermal correction to Enthalpy 0.230190 Eh
Thermal correction to Gibbs Free Energy 0.176031 Eh
Sum of electronic and zero-point Energies -456.753823 Eh
Sum of electronic and thermal Energies -456.740986 Eh
Sum of electronic and thermal Enthalpies -456.740042 Eh
Sum of electronic and thermal Free Energies -456.794201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4841 0.3389 -0.0815 4.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2248 -74.9491 -86.4916 -2.5036 -0.0489 2.3007

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