GENERAL INFO

Title: 000134412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Br 2 N 2 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: -831.138870126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1509 1.4851 0.5089 1.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8803 -118.3335 -154.0156 -9.8502 6.2468 -10.7004

JOB |

Energies

Energy Value Units
SCF Done: -831.138884834 Eh
Zero-point correction 0.320542 Eh
Thermal correction to Energy 0.343418 Eh
Thermal correction to Enthalpy 0.344362 Eh
Thermal correction to Gibbs Free Energy 0.261770 Eh
Sum of electronic and zero-point Energies -830.818343 Eh
Sum of electronic and thermal Energies -830.795467 Eh
Sum of electronic and thermal Enthalpies -830.794523 Eh
Sum of electronic and thermal Free Energies -830.877115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1097 -1.3814 -0.7527 1.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1725 -147.1839 -121.3511 5.0214 3.4510 17.3166

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