GENERAL INFO

Title: 000242071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146312
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: -546.040230132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5918 -2.8427 -2.2677 5.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4960 -83.0317 -80.9099 -4.5736 -1.6822 0.3639

JOB |

Energies

Energy Value Units
SCF Done: -546.040189501 Eh
Zero-point correction 0.180938 Eh
Thermal correction to Energy 0.193524 Eh
Thermal correction to Enthalpy 0.194468 Eh
Thermal correction to Gibbs Free Energy 0.139479 Eh
Sum of electronic and zero-point Energies -545.859251 Eh
Sum of electronic and thermal Energies -545.846665 Eh
Sum of electronic and thermal Enthalpies -545.845721 Eh
Sum of electronic and thermal Free Energies -545.900710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2718 -2.6287 2.9174 5.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9726 -84.1596 -80.7822 1.1035 -5.8665 0.7667

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