GENERAL INFO

Title: 000179817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 3 N 3 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: -668.219821100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2892 2.7564 0.1443 6.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3624 -129.1475 -132.3982 1.4106 -6.0233 -4.4607

JOB |

Energies

Energy Value Units
SCF Done: -668.219835887 Eh
Zero-point correction 0.231426 Eh
Thermal correction to Energy 0.251640 Eh
Thermal correction to Enthalpy 0.252584 Eh
Thermal correction to Gibbs Free Energy 0.177596 Eh
Sum of electronic and zero-point Energies -667.988410 Eh
Sum of electronic and thermal Energies -667.968196 Eh
Sum of electronic and thermal Enthalpies -667.967251 Eh
Sum of electronic and thermal Free Energies -668.042240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0442 -3.3049 3.2868 6.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8292 -129.0925 -133.7013 2.3818 5.7496 -2.8994

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