GENERAL INFO

Title: 000048596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -774.568684979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9654 1.4112 -0.7231 1.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7286 -114.7813 -113.6566 -0.9414 3.7687 3.5857

JOB |

Energies

Energy Value Units
SCF Done: -774.568682093 Eh
Zero-point correction 0.226846 Eh
Thermal correction to Energy 0.244283 Eh
Thermal correction to Enthalpy 0.245228 Eh
Thermal correction to Gibbs Free Energy 0.179691 Eh
Sum of electronic and zero-point Energies -774.341836 Eh
Sum of electronic and thermal Energies -774.324399 Eh
Sum of electronic and thermal Enthalpies -774.323454 Eh
Sum of electronic and thermal Free Energies -774.388991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 -1.6139 0.9164 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7263 -112.5958 -113.6077 0.1448 -4.6670 0.8176

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