GENERAL INFO

Title: 000260860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26Cl2N4O
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: -1952.40495709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 0.4455 -0.9964 1.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7997 -169.6214 -194.2393 2.6976 -5.7358 -0.8274

JOB |

Energies

Energy Value Units
SCF Done: -1952.40496713 Eh
Zero-point correction 0.423660 Eh
Thermal correction to Energy 0.451999 Eh
Thermal correction to Enthalpy 0.452943 Eh
Thermal correction to Gibbs Free Energy 0.359375 Eh
Sum of electronic and zero-point Energies -1951.981307 Eh
Sum of electronic and thermal Energies -1951.952968 Eh
Sum of electronic and thermal Enthalpies -1951.952024 Eh
Sum of electronic and thermal Free Energies -1952.045592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4577 0.9499 0.5151 1.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5723 -193.7067 -169.7081 6.7919 4.1173 -1.0898

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