GENERAL INFO

Title: 000260102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H9Cl2N3O2
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: -2000.76412504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0539 -1.8952 -0.9419 3.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4475 -150.6626 -177.9329 -19.6297 6.2757 -6.5002

JOB |

Energies

Energy Value Units
SCF Done: -2000.76416361 Eh
Zero-point correction 0.239678 Eh
Thermal correction to Energy 0.260389 Eh
Thermal correction to Enthalpy 0.261333 Eh
Thermal correction to Gibbs Free Energy 0.187787 Eh
Sum of electronic and zero-point Energies -2000.524486 Eh
Sum of electronic and thermal Energies -2000.503775 Eh
Sum of electronic and thermal Enthalpies -2000.502831 Eh
Sum of electronic and thermal Free Energies -2000.576377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 1.6696 -1.2398 3.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8141 -147.8106 -178.1994 -17.3694 -5.7699 6.9119

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