GENERAL INFO

Title: 000295313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18Cl2N2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -2027.65295523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1984 0.0000 0.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5353 -179.0519 -183.5614 0.0000 -5.1614 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2027.65292047 Eh
Zero-point correction 0.345640 Eh
Thermal correction to Energy 0.371712 Eh
Thermal correction to Enthalpy 0.372656 Eh
Thermal correction to Gibbs Free Energy 0.284866 Eh
Sum of electronic and zero-point Energies -2027.307281 Eh
Sum of electronic and thermal Energies -2027.281209 Eh
Sum of electronic and thermal Enthalpies -2027.280264 Eh
Sum of electronic and thermal Free Energies -2027.368054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1981 0.0000 0.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1416 -179.1744 -183.9576 0.0010 -4.5316 0.0003

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