GENERAL INFO

Title: 000270192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNO4
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: -871.646463564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1710 1.5967 1.1527 3.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1087 -109.0146 -123.2965 -6.7418 6.8810 -0.1734

JOB |

Energies

Energy Value Units
SCF Done: -871.646493454 Eh
Zero-point correction 0.248354 Eh
Thermal correction to Energy 0.267628 Eh
Thermal correction to Enthalpy 0.268572 Eh
Thermal correction to Gibbs Free Energy 0.196361 Eh
Sum of electronic and zero-point Energies -871.398140 Eh
Sum of electronic and thermal Energies -871.378865 Eh
Sum of electronic and thermal Enthalpies -871.377921 Eh
Sum of electronic and thermal Free Energies -871.450133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2517 2.6365 1.3835 3.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0194 -119.8900 -122.7999 -20.1914 3.6787 2.1320

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