GENERAL INFO

Title: 000291879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181552
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: -871.755695422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6611 0.5523 1.2101 6.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1654 -117.0609 -123.6489 7.9030 8.3337 3.9349

JOB |

Energies

Energy Value Units
SCF Done: -871.755666533 Eh
Zero-point correction 0.248727 Eh
Thermal correction to Energy 0.268593 Eh
Thermal correction to Enthalpy 0.269537 Eh
Thermal correction to Gibbs Free Energy 0.194609 Eh
Sum of electronic and zero-point Energies -871.506939 Eh
Sum of electronic and thermal Energies -871.487074 Eh
Sum of electronic and thermal Enthalpies -871.486129 Eh
Sum of electronic and thermal Free Energies -871.561057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6833 0.2809 -1.1812 6.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0886 -117.3895 -124.1210 -11.6591 9.3191 -3.1899

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