GENERAL INFO

Title: 000240173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20Cl2N2O2
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: -2028.80253278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0989 -1.1553 0.5156 1.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4782 -173.1121 -183.5401 -2.3587 -3.2604 11.4393

JOB |

Energies

Energy Value Units
SCF Done: -2028.80250439 Eh
Zero-point correction 0.369015 Eh
Thermal correction to Energy 0.395145 Eh
Thermal correction to Enthalpy 0.396089 Eh
Thermal correction to Gibbs Free Energy 0.306519 Eh
Sum of electronic and zero-point Energies -2028.433490 Eh
Sum of electronic and thermal Energies -2028.407360 Eh
Sum of electronic and thermal Enthalpies -2028.406416 Eh
Sum of electronic and thermal Free Energies -2028.495986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0996 -0.5613 -1.1335 1.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6220 -184.5030 -172.1705 3.5965 -1.5960 -11.0316

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