GENERAL INFO

Title: 000179047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -578.297943307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8168 1.0419 -0.6281 3.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5340 -105.3843 -105.5336 4.6605 0.3845 0.1800

JOB |

Energies

Energy Value Units
SCF Done: -578.297948402 Eh
Zero-point correction 0.367185 Eh
Thermal correction to Energy 0.385468 Eh
Thermal correction to Enthalpy 0.386412 Eh
Thermal correction to Gibbs Free Energy 0.318805 Eh
Sum of electronic and zero-point Energies -577.930763 Eh
Sum of electronic and thermal Energies -577.912481 Eh
Sum of electronic and thermal Enthalpies -577.911536 Eh
Sum of electronic and thermal Free Energies -577.979143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9262 0.7444 -0.5487 3.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2763 -104.6118 -105.5694 0.8671 1.6401 0.1599

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