GENERAL INFO

Title: 000269701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N2O2
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: -1915.77114374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6844 1.6021 0.0533 2.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6464 -174.4151 -153.4285 6.4443 -4.1358 -2.0881

JOB |

Energies

Energy Value Units
SCF Done: -1915.77111396 Eh
Zero-point correction 0.375080 Eh
Thermal correction to Energy 0.398910 Eh
Thermal correction to Enthalpy 0.399854 Eh
Thermal correction to Gibbs Free Energy 0.317348 Eh
Sum of electronic and zero-point Energies -1915.396034 Eh
Sum of electronic and thermal Energies -1915.372204 Eh
Sum of electronic and thermal Enthalpies -1915.371260 Eh
Sum of electronic and thermal Free Energies -1915.453766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5563 1.7264 0.0404 2.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2031 -175.0625 -153.7879 9.2812 -5.8342 -1.8375

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