GENERAL INFO

Title: 000259563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15BrN2O4
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: -927.068654169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1736 0.5409 -0.3444 3.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4885 -124.3895 -128.4647 -5.9285 12.7082 -2.1360

JOB |

Energies

Energy Value Units
SCF Done: -927.068653026 Eh
Zero-point correction 0.267748 Eh
Thermal correction to Energy 0.287650 Eh
Thermal correction to Enthalpy 0.288594 Eh
Thermal correction to Gibbs Free Energy 0.215529 Eh
Sum of electronic and zero-point Energies -926.800905 Eh
Sum of electronic and thermal Energies -926.781003 Eh
Sum of electronic and thermal Enthalpies -926.780059 Eh
Sum of electronic and thermal Free Energies -926.853124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1941 -2.1862 -0.9417 3.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6131 -128.7934 -123.5927 8.5829 -6.3039 9.2757

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