GENERAL INFO

Title: 000116986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 N 5 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2080.67298594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.9062 5.7622 -2.0914 36.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5511 -139.8702 -172.1476 -49.9108 14.7848 -5.2195

JOB |

Energies

Energy Value Units
SCF Done: -2080.67292286 Eh
Zero-point correction 0.409539 Eh
Thermal correction to Energy 0.437566 Eh
Thermal correction to Enthalpy 0.438510 Eh
Thermal correction to Gibbs Free Energy 0.348140 Eh
Sum of electronic and zero-point Energies -2080.263384 Eh
Sum of electronic and thermal Energies -2080.235357 Eh
Sum of electronic and thermal Enthalpies -2080.234413 Eh
Sum of electronic and thermal Free Energies -2080.324783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.5453 -6.5340 3.0832 36.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2443 -139.1939 -169.4355 49.2848 -22.8915 -11.1180

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