GENERAL INFO

Title: 000016282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -677.514796910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1366 -3.8534 0.3515 4.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3723 -133.6210 -122.7291 18.4926 3.9773 0.8225

JOB |

Energies

Energy Value Units
SCF Done: -677.514768575 Eh
Zero-point correction 0.261772 Eh
Thermal correction to Energy 0.280390 Eh
Thermal correction to Enthalpy 0.281335 Eh
Thermal correction to Gibbs Free Energy 0.209519 Eh
Sum of electronic and zero-point Energies -677.252997 Eh
Sum of electronic and thermal Energies -677.234378 Eh
Sum of electronic and thermal Enthalpies -677.233434 Eh
Sum of electronic and thermal Free Energies -677.305249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0945 -3.8648 0.3595 4.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3715 -132.0747 -122.4368 23.6276 3.2082 1.0092

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