GENERAL INFO

Title: 000107590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 2 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1818.82333306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9512 1.4844 -1.8436 5.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5845 -123.6673 -146.6412 -8.4632 -1.0762 -13.9119

JOB |

Energies

Energy Value Units
SCF Done: -1818.82331160 Eh
Zero-point correction 0.350316 Eh
Thermal correction to Energy 0.373475 Eh
Thermal correction to Enthalpy 0.374419 Eh
Thermal correction to Gibbs Free Energy 0.295064 Eh
Sum of electronic and zero-point Energies -1818.472996 Eh
Sum of electronic and thermal Energies -1818.449837 Eh
Sum of electronic and thermal Enthalpies -1818.448893 Eh
Sum of electronic and thermal Free Energies -1818.528248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7285 2.7547 -0.9757 8.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7548 -117.6022 -152.5931 -4.9708 -3.4915 -5.3244

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