GENERAL INFO

Title: 000169750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 7
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: -1578.82595683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6082 1.5637 -0.8805 2.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3326 -177.3503 -176.6999 -9.4611 -52.5531 -11.6748

JOB |

Energies

Energy Value Units
SCF Done: -1578.82597817 Eh
Zero-point correction 0.384184 Eh
Thermal correction to Energy 0.411414 Eh
Thermal correction to Enthalpy 0.412358 Eh
Thermal correction to Gibbs Free Energy 0.322945 Eh
Sum of electronic and zero-point Energies -1578.441794 Eh
Sum of electronic and thermal Energies -1578.414564 Eh
Sum of electronic and thermal Enthalpies -1578.413620 Eh
Sum of electronic and thermal Free Energies -1578.503033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5319 0.2359 -1.8453 2.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2659 -179.6001 -169.1575 -54.6496 5.8367 -7.2273

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