GENERAL INFO

Title: 000038782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 3 O 2
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: -752.338965539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8395 1.1418 0.4964 4.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5314 -107.0229 -112.0812 -13.0755 -7.3424 1.6843

JOB |

Energies

Energy Value Units
SCF Done: -752.338948474 Eh
Zero-point correction 0.197552 Eh
Thermal correction to Energy 0.213261 Eh
Thermal correction to Enthalpy 0.214205 Eh
Thermal correction to Gibbs Free Energy 0.150742 Eh
Sum of electronic and zero-point Energies -752.141396 Eh
Sum of electronic and thermal Energies -752.125687 Eh
Sum of electronic and thermal Enthalpies -752.124743 Eh
Sum of electronic and thermal Free Energies -752.188207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6635 -1.6929 0.0419 4.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0163 -103.9697 -112.1203 -16.9503 0.0392 0.6573

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