GENERAL INFO

Title: 000146870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 1 O 3
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: -681.155930213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6424 2.4910 -0.2842 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3692 -94.7787 -98.0932 -17.8095 4.4051 -7.0564

JOB |

Energies

Energy Value Units
SCF Done: -681.155908777 Eh
Zero-point correction 0.203395 Eh
Thermal correction to Energy 0.219843 Eh
Thermal correction to Enthalpy 0.220788 Eh
Thermal correction to Gibbs Free Energy 0.156565 Eh
Sum of electronic and zero-point Energies -680.952514 Eh
Sum of electronic and thermal Energies -680.936065 Eh
Sum of electronic and thermal Enthalpies -680.935121 Eh
Sum of electronic and thermal Free Energies -680.999344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9428 -3.0794 -0.1067 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9925 -85.7748 -99.5996 19.7229 -0.4439 -5.5928

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