GENERAL INFO

Title: 000064609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Br 1 N 2 O 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: -818.158655465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8229 -3.5868 0.1091 5.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9976 -136.4518 -128.6432 4.9792 0.5010 1.7669

JOB |

Energies

Energy Value Units
SCF Done: -818.158461992 Eh
Zero-point correction 0.322306 Eh
Thermal correction to Energy 0.338013 Eh
Thermal correction to Enthalpy 0.338957 Eh
Thermal correction to Gibbs Free Energy 0.278044 Eh
Sum of electronic and zero-point Energies -817.836156 Eh
Sum of electronic and thermal Energies -817.820449 Eh
Sum of electronic and thermal Enthalpies -817.819505 Eh
Sum of electronic and thermal Free Energies -817.880418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0588 -4.2083 0.6518 5.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6287 -140.3385 -129.4182 1.8303 0.7938 3.0644

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