GENERAL INFO

Title: 000055652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 Cl 2 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2034.74595287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2493 -1.3268 -5.1137 8.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4010 -175.7663 -181.5772 9.1737 -6.5741 3.2113

JOB |

Energies

Energy Value Units
SCF Done: -2034.74599730 Eh
Zero-point correction 0.483239 Eh
Thermal correction to Energy 0.510939 Eh
Thermal correction to Enthalpy 0.511884 Eh
Thermal correction to Gibbs Free Energy 0.421422 Eh
Sum of electronic and zero-point Energies -2034.262758 Eh
Sum of electronic and thermal Energies -2034.235058 Eh
Sum of electronic and thermal Enthalpies -2034.234114 Eh
Sum of electronic and thermal Free Energies -2034.324575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4265 0.2242 5.0620 8.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8913 -175.2518 -180.2723 -7.1689 -8.1205 -4.1337

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