GENERAL INFO

Title: 000077140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 2 N 2
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: -1765.49812835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9821 1.3637 3.6788 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3284 -143.7125 -147.9411 -6.3906 -0.0241 -9.8826

JOB |

Energies

Energy Value Units
SCF Done: -1765.49809950 Eh
Zero-point correction 0.365695 Eh
Thermal correction to Energy 0.387885 Eh
Thermal correction to Enthalpy 0.388829 Eh
Thermal correction to Gibbs Free Energy 0.312220 Eh
Sum of electronic and zero-point Energies -1765.132405 Eh
Sum of electronic and thermal Energies -1765.110215 Eh
Sum of electronic and thermal Enthalpies -1765.109270 Eh
Sum of electronic and thermal Free Energies -1765.185880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0108 1.6843 3.5352 4.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8754 -144.5745 -144.9821 -5.0097 -0.9703 -9.8791

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