GENERAL INFO

Title: 000148296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Br 1 N 3 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: -980.998513636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7798 -1.5135 0.4191 1.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5024 -134.5804 -122.7954 -31.9868 -1.8079 -10.5535

JOB |

Energies

Energy Value Units
SCF Done: -980.998473877 Eh
Zero-point correction 0.258230 Eh
Thermal correction to Energy 0.279665 Eh
Thermal correction to Enthalpy 0.280610 Eh
Thermal correction to Gibbs Free Energy 0.203714 Eh
Sum of electronic and zero-point Energies -980.740244 Eh
Sum of electronic and thermal Energies -980.718808 Eh
Sum of electronic and thermal Enthalpies -980.717864 Eh
Sum of electronic and thermal Free Energies -980.794760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6916 1.5549 -0.4221 1.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5924 -129.5828 -121.2613 34.5538 -0.9020 -4.8359

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