GENERAL INFO

Title: 000272219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl2N2O2
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: -1949.14361658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 1.0545 1.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6206 -166.9046 -172.1778 5.5451 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1949.14358412 Eh
Zero-point correction 0.291714 Eh
Thermal correction to Energy 0.314096 Eh
Thermal correction to Enthalpy 0.315040 Eh
Thermal correction to Gibbs Free Energy 0.236096 Eh
Sum of electronic and zero-point Energies -1948.851870 Eh
Sum of electronic and thermal Energies -1948.829488 Eh
Sum of electronic and thermal Enthalpies -1948.828544 Eh
Sum of electronic and thermal Free Energies -1948.907488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 1.0546 1.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1815 -167.3413 -172.3947 3.1379 0.0004 -0.0002

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