GENERAL INFO

Title: 000285393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Br4ClNO3
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: -1369.21584553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5058 1.2348 6.3008 6.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0089 -177.2632 -185.3083 2.4282 -9.4811 -2.5849

JOB |

Energies

Energy Value Units
SCF Done: -1369.21582185 Eh
Zero-point correction 0.193609 Eh
Thermal correction to Energy 0.218216 Eh
Thermal correction to Enthalpy 0.219160 Eh
Thermal correction to Gibbs Free Energy 0.133287 Eh
Sum of electronic and zero-point Energies -1369.022213 Eh
Sum of electronic and thermal Energies -1368.997606 Eh
Sum of electronic and thermal Enthalpies -1368.996662 Eh
Sum of electronic and thermal Free Energies -1369.082535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0433 -2.1567 6.0694 6.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6044 -179.5006 -182.0319 -1.9461 17.8184 4.9672

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