GENERAL INFO

Title: 000284500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11BrN2O2
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: -546.008752344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7765 -1.0053 0.2479 2.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5119 -95.1839 -78.3948 -4.4105 -0.1988 3.3567

JOB |

Energies

Energy Value Units
SCF Done: -546.008728140 Eh
Zero-point correction 0.177252 Eh
Thermal correction to Energy 0.191017 Eh
Thermal correction to Enthalpy 0.191961 Eh
Thermal correction to Gibbs Free Energy 0.135863 Eh
Sum of electronic and zero-point Energies -545.831476 Eh
Sum of electronic and thermal Energies -545.817711 Eh
Sum of electronic and thermal Enthalpies -545.816767 Eh
Sum of electronic and thermal Free Energies -545.872865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 -2.0105 -0.2577 2.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8407 -85.0410 -78.4252 -11.0977 -2.6332 -1.9902

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