GENERAL INFO

Title: 000006834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Br 1 N 2
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: -742.956884051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4136 -0.4279 -0.8843 4.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0923 -112.1393 -117.4668 1.8477 2.4345 -3.4657

JOB |

Energies

Energy Value Units
SCF Done: -742.956907807 Eh
Zero-point correction 0.311435 Eh
Thermal correction to Energy 0.330121 Eh
Thermal correction to Enthalpy 0.331065 Eh
Thermal correction to Gibbs Free Energy 0.261214 Eh
Sum of electronic and zero-point Energies -742.645473 Eh
Sum of electronic and thermal Energies -742.626787 Eh
Sum of electronic and thermal Enthalpies -742.625843 Eh
Sum of electronic and thermal Free Energies -742.695694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3840 0.1809 1.0904 4.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4651 -111.2012 -118.2233 -2.7935 -3.1881 -2.2764

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