GENERAL INFO

Title: 000178917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Br 4 Cl 1 N 4 O 1
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: -1576.14364603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8037 -6.5511 3.8777 8.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6777 -229.6424 -218.3268 -23.3162 8.2744 4.7238

JOB |

Energies

Energy Value Units
SCF Done: -1576.14365903 Eh
Zero-point correction 0.285089 Eh
Thermal correction to Energy 0.313478 Eh
Thermal correction to Enthalpy 0.314422 Eh
Thermal correction to Gibbs Free Energy 0.222699 Eh
Sum of electronic and zero-point Energies -1575.858570 Eh
Sum of electronic and thermal Energies -1575.830181 Eh
Sum of electronic and thermal Enthalpies -1575.829237 Eh
Sum of electronic and thermal Free Energies -1575.920960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9009 -4.6721 5.9655 8.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8805 -227.3880 -216.5422 -21.1890 21.8107 6.2685

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