GENERAL INFO

Title: 000269068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163957
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: -1840.69123450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8310 3.1958 1.1899 4.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8384 -164.3539 -161.8608 -10.8760 -11.0087 7.7671

JOB |

Energies

Energy Value Units
SCF Done: -1840.69127521 Eh
Zero-point correction 0.369471 Eh
Thermal correction to Energy 0.394011 Eh
Thermal correction to Enthalpy 0.394956 Eh
Thermal correction to Gibbs Free Energy 0.311285 Eh
Sum of electronic and zero-point Energies -1840.321805 Eh
Sum of electronic and thermal Energies -1840.297264 Eh
Sum of electronic and thermal Enthalpies -1840.296320 Eh
Sum of electronic and thermal Free Energies -1840.379991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7806 3.1144 -1.4862 4.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3591 -165.3138 -160.6635 12.1906 -12.6025 -7.3457

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