GENERAL INFO

Title: 000272763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNO3
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: -796.596044965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9060 -0.9642 4.8981 5.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9329 -105.4127 -112.8820 1.2676 2.2928 8.8490

JOB |

Energies

Energy Value Units
SCF Done: -796.596061681 Eh
Zero-point correction 0.245474 Eh
Thermal correction to Energy 0.263702 Eh
Thermal correction to Enthalpy 0.264647 Eh
Thermal correction to Gibbs Free Energy 0.193812 Eh
Sum of electronic and zero-point Energies -796.350587 Eh
Sum of electronic and thermal Energies -796.332359 Eh
Sum of electronic and thermal Enthalpies -796.331415 Eh
Sum of electronic and thermal Free Energies -796.402250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4176 -0.7902 -4.8069 5.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9322 -104.5795 -113.7627 -0.4103 -5.6067 -8.4571

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