GENERAL INFO

Title: 000291871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3BrClNO3
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: -983.514635847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3542 -0.2301 0.0438 2.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3669 -88.8200 -84.5647 -0.8048 -0.1538 0.0984

JOB |

Energies

Energy Value Units
SCF Done: -983.514644877 Eh
Zero-point correction 0.083744 Eh
Thermal correction to Energy 0.094331 Eh
Thermal correction to Enthalpy 0.095275 Eh
Thermal correction to Gibbs Free Energy 0.045633 Eh
Sum of electronic and zero-point Energies -983.430901 Eh
Sum of electronic and thermal Energies -983.420314 Eh
Sum of electronic and thermal Enthalpies -983.419370 Eh
Sum of electronic and thermal Free Energies -983.469012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0778 2.1064 0.0001 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5402 -90.3636 -84.5582 2.8408 0.0019 -0.0028

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