GENERAL INFO

Title: 000002132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Br 2 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: -716.750937840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4776 -1.0087 1.7630 4.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4728 -127.0829 -127.3333 1.0354 -9.9623 -1.9956

JOB |

Energies

Energy Value Units
SCF Done: -716.750959955 Eh
Zero-point correction 0.291762 Eh
Thermal correction to Energy 0.310201 Eh
Thermal correction to Enthalpy 0.311145 Eh
Thermal correction to Gibbs Free Energy 0.242836 Eh
Sum of electronic and zero-point Energies -716.459198 Eh
Sum of electronic and thermal Energies -716.440759 Eh
Sum of electronic and thermal Enthalpies -716.439814 Eh
Sum of electronic and thermal Free Energies -716.508124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5187 1.3275 -1.4119 4.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2328 -126.6601 -128.1099 -7.0605 9.9895 -0.8571

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