GENERAL INFO

Title: 000128768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Br 2 Cl 2 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: -1994.53592925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4233 3.2418 -2.5662 4.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1347 -194.5202 -196.3497 -18.2133 -1.3022 -8.7979

JOB |

Energies

Energy Value Units
SCF Done: -1994.53589619 Eh
Zero-point correction 0.256996 Eh
Thermal correction to Energy 0.282464 Eh
Thermal correction to Enthalpy 0.283408 Eh
Thermal correction to Gibbs Free Energy 0.195169 Eh
Sum of electronic and zero-point Energies -1994.278900 Eh
Sum of electronic and thermal Energies -1994.253432 Eh
Sum of electronic and thermal Enthalpies -1994.252488 Eh
Sum of electronic and thermal Free Energies -1994.340728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3850 -3.2862 -2.5455 4.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8435 -192.3331 -196.6131 -15.2295 4.0028 8.8095

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