GENERAL INFO

Title: 000063839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Br 2 Cl 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: -1569.35018288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1217 0.2984 -1.6950 5.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7831 -183.4104 -181.8334 6.5383 -4.8745 6.6567

JOB |

Energies

Energy Value Units
SCF Done: -1569.35010106 Eh
Zero-point correction 0.273461 Eh
Thermal correction to Energy 0.297644 Eh
Thermal correction to Enthalpy 0.298588 Eh
Thermal correction to Gibbs Free Energy 0.214837 Eh
Sum of electronic and zero-point Energies -1569.076640 Eh
Sum of electronic and thermal Energies -1569.052457 Eh
Sum of electronic and thermal Enthalpies -1569.051513 Eh
Sum of electronic and thermal Free Energies -1569.135264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0993 -0.5900 -1.6874 5.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7605 -180.4638 -185.0458 4.0242 -9.1149 6.4683

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