GENERAL INFO

Title: 000013334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 2 N 2 O 3
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: -1990.95290178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6935 0.1688 1.9104 2.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0509 -174.6385 -174.2119 3.8771 -6.2623 0.6663

JOB |

Energies

Energy Value Units
SCF Done: -1990.95291521 Eh
Zero-point correction 0.377581 Eh
Thermal correction to Energy 0.404175 Eh
Thermal correction to Enthalpy 0.405119 Eh
Thermal correction to Gibbs Free Energy 0.314056 Eh
Sum of electronic and zero-point Energies -1990.575334 Eh
Sum of electronic and thermal Energies -1990.548740 Eh
Sum of electronic and thermal Enthalpies -1990.547796 Eh
Sum of electronic and thermal Free Energies -1990.638859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7725 0.5178 -1.7713 2.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7230 -174.5567 -174.7492 -3.0036 -7.0516 -0.3172

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