GENERAL INFO

Title: 000038559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Br 2 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: -626.743724777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2336 -1.4890 0.0179 4.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6608 -120.1879 -123.9662 -0.1294 7.7687 3.7504

JOB |

Energies

Energy Value Units
SCF Done: -626.743773941 Eh
Zero-point correction 0.317654 Eh
Thermal correction to Energy 0.336484 Eh
Thermal correction to Enthalpy 0.337428 Eh
Thermal correction to Gibbs Free Energy 0.267020 Eh
Sum of electronic and zero-point Energies -626.426120 Eh
Sum of electronic and thermal Energies -626.407290 Eh
Sum of electronic and thermal Enthalpies -626.406346 Eh
Sum of electronic and thermal Free Energies -626.476754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2510 1.4348 -0.0765 4.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4111 -118.1770 -123.9032 3.8606 -6.7658 -3.0848

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