GENERAL INFO

Title: 000260247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N2
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: -1803.54103455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2035 -0.0089 0.0041 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4434 -166.0866 -154.8693 -0.0258 -0.0083 -4.0364

JOB |

Energies

Energy Value Units
SCF Done: -1803.54103308 Eh
Zero-point correction 0.368950 Eh
Thermal correction to Energy 0.392639 Eh
Thermal correction to Enthalpy 0.393583 Eh
Thermal correction to Gibbs Free Energy 0.310549 Eh
Sum of electronic and zero-point Energies -1803.172083 Eh
Sum of electronic and thermal Energies -1803.148394 Eh
Sum of electronic and thermal Enthalpies -1803.147450 Eh
Sum of electronic and thermal Free Energies -1803.230484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2038 -0.0085 0.0070 3.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7974 -166.7490 -154.2087 -0.0658 -0.0128 -2.9022

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