GENERAL INFO

Title: 000082691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 N 2 O 4
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: -923.372074326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7035 -6.8179 -0.4927 8.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4632 -114.0810 -128.6960 13.0023 1.6834 3.0511

JOB |

Energies

Energy Value Units
SCF Done: -923.372070871 Eh
Zero-point correction 0.199091 Eh
Thermal correction to Energy 0.216244 Eh
Thermal correction to Enthalpy 0.217189 Eh
Thermal correction to Gibbs Free Energy 0.150571 Eh
Sum of electronic and zero-point Energies -923.172980 Eh
Sum of electronic and thermal Energies -923.155826 Eh
Sum of electronic and thermal Enthalpies -923.154882 Eh
Sum of electronic and thermal Free Energies -923.221500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5134 6.9592 0.2182 8.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9521 -113.3313 -128.8461 -21.8393 -1.1101 2.8349

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