GENERAL INFO

Title: 000041914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Br 2 N 2 O 3
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: -827.683237544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3889 6.0720 -1.7188 6.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0148 -133.8335 -131.7273 14.0971 4.0559 6.9641

JOB |

Energies

Energy Value Units
SCF Done: -827.683144508 Eh
Zero-point correction 0.268179 Eh
Thermal correction to Energy 0.288947 Eh
Thermal correction to Enthalpy 0.289891 Eh
Thermal correction to Gibbs Free Energy 0.211979 Eh
Sum of electronic and zero-point Energies -827.414965 Eh
Sum of electronic and thermal Energies -827.394197 Eh
Sum of electronic and thermal Enthalpies -827.393253 Eh
Sum of electronic and thermal Free Energies -827.471166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5769 -4.7537 1.4088 6.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3305 -124.5516 -128.8867 3.7938 1.4873 5.2624

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