GENERAL INFO

Title: 000209947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Br 1 N 1 O 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: -840.358444862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6001 1.0619 -2.7807 7.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6409 -129.6179 -134.4763 -3.5811 8.5073 0.9228

JOB |

Energies

Energy Value Units
SCF Done: -840.358368889 Eh
Zero-point correction 0.348539 Eh
Thermal correction to Energy 0.369298 Eh
Thermal correction to Enthalpy 0.370242 Eh
Thermal correction to Gibbs Free Energy 0.294832 Eh
Sum of electronic and zero-point Energies -840.009830 Eh
Sum of electronic and thermal Energies -839.989071 Eh
Sum of electronic and thermal Enthalpies -839.988127 Eh
Sum of electronic and thermal Free Energies -840.063537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8645 -2.3030 0.0024 7.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6188 -134.0329 -129.9338 -7.9365 -1.2233 -1.3819

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