GENERAL INFO

Title: 000208333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Br 1 N 2 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: -850.684751870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4430 -1.7899 -1.5288 6.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2265 -120.8744 -111.7181 -6.5447 -9.5249 -0.5909

JOB |

Energies

Energy Value Units
SCF Done: -850.684782293 Eh
Zero-point correction 0.238720 Eh
Thermal correction to Energy 0.257503 Eh
Thermal correction to Enthalpy 0.258447 Eh
Thermal correction to Gibbs Free Energy 0.188964 Eh
Sum of electronic and zero-point Energies -850.446062 Eh
Sum of electronic and thermal Energies -850.427279 Eh
Sum of electronic and thermal Enthalpies -850.426335 Eh
Sum of electronic and thermal Free Energies -850.495819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0674 -2.8676 -1.4199 6.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3507 -120.7996 -112.2295 -4.6023 -11.0889 0.3428

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