GENERAL INFO

Title: 000116785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -2193.66871497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.8502 -1.5868 0.3664 32.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6191 -163.8978 -184.1841 -33.2566 3.5014 -16.5262

JOB |

Energies

Energy Value Units
SCF Done: -2193.66866354 Eh
Zero-point correction 0.404278 Eh
Thermal correction to Energy 0.434050 Eh
Thermal correction to Enthalpy 0.434994 Eh
Thermal correction to Gibbs Free Energy 0.337868 Eh
Sum of electronic and zero-point Energies -2193.264386 Eh
Sum of electronic and thermal Energies -2193.234614 Eh
Sum of electronic and thermal Enthalpies -2193.233670 Eh
Sum of electronic and thermal Free Energies -2193.330795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.2927 -1.3110 -0.5209 34.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2260 -162.3173 -187.1383 -34.2134 -4.2992 -13.9769

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