GENERAL INFO

Title: 000256869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N2O
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: -1840.69293661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3961 3.3459 -1.3502 3.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6660 -157.4553 -167.9591 9.7303 -8.5544 -1.3648

JOB |

Energies

Energy Value Units
SCF Done: -1840.69286645 Eh
Zero-point correction 0.371577 Eh
Thermal correction to Energy 0.395320 Eh
Thermal correction to Enthalpy 0.396264 Eh
Thermal correction to Gibbs Free Energy 0.311841 Eh
Sum of electronic and zero-point Energies -1840.321290 Eh
Sum of electronic and thermal Energies -1840.297547 Eh
Sum of electronic and thermal Enthalpies -1840.296603 Eh
Sum of electronic and thermal Free Energies -1840.381026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1557 3.0176 2.0095 3.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0753 -157.9529 -166.5923 -10.3388 -12.1180 3.8421

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