GENERAL INFO

Title: 000223204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20BrNO2
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: -725.001585263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2736 -1.4528 1.5608 3.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1170 -103.0392 -121.2492 -2.2917 -7.2914 -5.4892

JOB |

Energies

Energy Value Units
SCF Done: -725.001498153 Eh
Zero-point correction 0.306421 Eh
Thermal correction to Energy 0.326157 Eh
Thermal correction to Enthalpy 0.327101 Eh
Thermal correction to Gibbs Free Energy 0.256270 Eh
Sum of electronic and zero-point Energies -724.695077 Eh
Sum of electronic and thermal Energies -724.675341 Eh
Sum of electronic and thermal Enthalpies -724.674397 Eh
Sum of electronic and thermal Free Energies -724.745228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0963 2.0988 0.9575 3.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6743 -99.3679 -121.7229 1.5315 7.3744 -0.6054

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