GENERAL INFO

Title: 000030053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -829.939540003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 -1.0412 -1.8459 2.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8794 -135.1693 -142.5811 0.5230 3.5332 -0.5889

JOB |

Energies

Energy Value Units
SCF Done: -829.939543210 Eh
Zero-point correction 0.300282 Eh
Thermal correction to Energy 0.319865 Eh
Thermal correction to Enthalpy 0.320810 Eh
Thermal correction to Gibbs Free Energy 0.248191 Eh
Sum of electronic and zero-point Energies -829.639261 Eh
Sum of electronic and thermal Energies -829.619678 Eh
Sum of electronic and thermal Enthalpies -829.618734 Eh
Sum of electronic and thermal Free Energies -829.691352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2261 -0.9180 -1.9045 2.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3374 -135.0901 -142.9843 1.9393 5.3843 -0.1150

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