GENERAL INFO

Title: 000284685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrN3O2
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: -871.140353311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2288 2.1082 -0.8727 11.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7927 -134.9227 -126.6225 -6.4966 -11.4660 -2.9243

JOB |

Energies

Energy Value Units
SCF Done: -871.140295487 Eh
Zero-point correction 0.304234 Eh
Thermal correction to Energy 0.323281 Eh
Thermal correction to Enthalpy 0.324226 Eh
Thermal correction to Gibbs Free Energy 0.253257 Eh
Sum of electronic and zero-point Energies -870.836061 Eh
Sum of electronic and thermal Energies -870.817014 Eh
Sum of electronic and thermal Enthalpies -870.816070 Eh
Sum of electronic and thermal Free Energies -870.887038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2721 -1.9119 0.7422 11.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2336 -131.0340 -125.7689 16.5737 0.9590 3.9400

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