GENERAL INFO

Title: 000216334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClN2O3
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: -1563.67929657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4000 -0.1420 0.7280 3.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6567 -151.7735 -158.1325 -16.7776 -8.8532 -4.3882

JOB |

Energies

Energy Value Units
SCF Done: -1563.67928179 Eh
Zero-point correction 0.281570 Eh
Thermal correction to Energy 0.302902 Eh
Thermal correction to Enthalpy 0.303847 Eh
Thermal correction to Gibbs Free Energy 0.226722 Eh
Sum of electronic and zero-point Energies -1563.397712 Eh
Sum of electronic and thermal Energies -1563.376379 Eh
Sum of electronic and thermal Enthalpies -1563.375435 Eh
Sum of electronic and thermal Free Energies -1563.452559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3779 -0.4500 0.7080 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2476 -148.8322 -157.6263 -14.9869 -8.6667 -3.8105

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