GENERAL INFO

Title: 000056167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 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: -736.538510806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4484 0.9610 -1.0545 2.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0520 -109.5476 -108.3529 0.5703 2.8928 4.4734

JOB |

Energies

Energy Value Units
SCF Done: -736.538480457 Eh
Zero-point correction 0.222158 Eh
Thermal correction to Energy 0.238895 Eh
Thermal correction to Enthalpy 0.239839 Eh
Thermal correction to Gibbs Free Energy 0.175608 Eh
Sum of electronic and zero-point Energies -736.316323 Eh
Sum of electronic and thermal Energies -736.299586 Eh
Sum of electronic and thermal Enthalpies -736.298642 Eh
Sum of electronic and thermal Free Energies -736.362872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -1.6862 1.0595 2.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0612 -107.7339 -108.6227 0.1537 -4.4399 -1.2827

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