GENERAL INFO

Title: 000286262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N4
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: -1912.96467281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5688 4.4312 -2.6175 5.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3135 -165.1516 -160.5889 24.3040 -8.6242 -15.7706

JOB |

Energies

Energy Value Units
SCF Done: -1912.96463447 Eh
Zero-point correction 0.381367 Eh
Thermal correction to Energy 0.406697 Eh
Thermal correction to Enthalpy 0.407641 Eh
Thermal correction to Gibbs Free Energy 0.322203 Eh
Sum of electronic and zero-point Energies -1912.583267 Eh
Sum of electronic and thermal Energies -1912.557938 Eh
Sum of electronic and thermal Enthalpies -1912.556994 Eh
Sum of electronic and thermal Free Energies -1912.642432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5432 -5.0025 1.2400 5.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4817 -156.2579 -169.5086 -29.7648 2.2915 -14.6555

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