GENERAL INFO

Title: 000261103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Cl2N3O
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: -2005.35604741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3945 -2.6195 1.1226 5.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0486 -182.3190 -170.9138 19.1066 -0.1037 3.8572

JOB |

Energies

Energy Value Units
SCF Done: -2005.35602097 Eh
Zero-point correction 0.312124 Eh
Thermal correction to Energy 0.336101 Eh
Thermal correction to Enthalpy 0.337046 Eh
Thermal correction to Gibbs Free Energy 0.253817 Eh
Sum of electronic and zero-point Energies -2005.043897 Eh
Sum of electronic and thermal Energies -2005.019920 Eh
Sum of electronic and thermal Enthalpies -2005.018975 Eh
Sum of electronic and thermal Free Energies -2005.102204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4934 2.3481 1.3165 5.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4491 -179.9893 -170.7580 20.2398 -0.0665 -4.0842

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