GENERAL INFO

Title: 000002431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -496.587360718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7320 -2.7496 -0.4524 6.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4967 -74.2537 -81.1072 -1.9355 4.9290 -1.3213

JOB |

Energies

Energy Value Units
SCF Done: -496.587394854 Eh
Zero-point correction 0.258363 Eh
Thermal correction to Energy 0.272331 Eh
Thermal correction to Enthalpy 0.273275 Eh
Thermal correction to Gibbs Free Energy 0.217260 Eh
Sum of electronic and zero-point Energies -496.329032 Eh
Sum of electronic and thermal Energies -496.315064 Eh
Sum of electronic and thermal Enthalpies -496.314120 Eh
Sum of electronic and thermal Free Energies -496.370135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2793 3.5066 -0.1993 8.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5929 -70.3617 -79.7566 -3.5738 -6.2643 -0.8846

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