GENERAL INFO

Title: 000162237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 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: -1695.04364481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.5533 2.5742 -0.4988 33.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2209 -137.2193 -173.6366 36.6714 -5.9915 6.1926

JOB |

Energies

Energy Value Units
SCF Done: -1695.04359267 Eh
Zero-point correction 0.387235 Eh
Thermal correction to Energy 0.413902 Eh
Thermal correction to Enthalpy 0.414847 Eh
Thermal correction to Gibbs Free Energy 0.323779 Eh
Sum of electronic and zero-point Energies -1694.656357 Eh
Sum of electronic and thermal Energies -1694.629690 Eh
Sum of electronic and thermal Enthalpies -1694.628746 Eh
Sum of electronic and thermal Free Energies -1694.719813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.4954 -2.3498 -0.6995 34.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.7691 -137.8663 -174.2818 38.5673 8.2978 -3.5616

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