GENERAL INFO

Title: 000297717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24BrN
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: -577.089218927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0959 0.4105 2.6234 2.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0226 -103.8070 -104.2244 3.0949 11.6707 1.2689

JOB |

Energies

Energy Value Units
SCF Done: -577.089115760 Eh
Zero-point correction 0.344374 Eh
Thermal correction to Energy 0.361451 Eh
Thermal correction to Enthalpy 0.362396 Eh
Thermal correction to Gibbs Free Energy 0.296723 Eh
Sum of electronic and zero-point Energies -576.744742 Eh
Sum of electronic and thermal Energies -576.727664 Eh
Sum of electronic and thermal Enthalpies -576.726720 Eh
Sum of electronic and thermal Free Energies -576.792393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3353 2.5325 0.2260 2.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8845 -100.0487 -104.4125 8.9074 -0.3401 -1.0684

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