GENERAL INFO

Title: 000108986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 9 Br 4 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: -1176.22227123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0645 -0.0018 3.5034 3.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1641 -219.4486 -192.0248 0.0071 -11.3117 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -1176.22226893 Eh
Zero-point correction 0.245194 Eh
Thermal correction to Energy 0.271225 Eh
Thermal correction to Enthalpy 0.272170 Eh
Thermal correction to Gibbs Free Energy 0.184142 Eh
Sum of electronic and zero-point Energies -1175.977075 Eh
Sum of electronic and thermal Energies -1175.951043 Eh
Sum of electronic and thermal Enthalpies -1175.950099 Eh
Sum of electronic and thermal Free Energies -1176.038127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1051 -0.0026 3.5025 3.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4547 -219.4487 -192.8307 -0.0113 18.6723 -0.0110

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