GENERAL INFO

Title: 000081709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -2031.21945936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3610 -0.8829 5.7756 5.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9510 -177.5224 -179.6174 6.6543 4.6558 -5.1499

JOB |

Energies

Energy Value Units
SCF Done: -2031.21944836 Eh
Zero-point correction 0.416302 Eh
Thermal correction to Energy 0.442627 Eh
Thermal correction to Enthalpy 0.443571 Eh
Thermal correction to Gibbs Free Energy 0.355035 Eh
Sum of electronic and zero-point Energies -2030.803147 Eh
Sum of electronic and thermal Energies -2030.776822 Eh
Sum of electronic and thermal Enthalpies -2030.775878 Eh
Sum of electronic and thermal Free Energies -2030.864413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3132 1.0469 -5.7591 5.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1253 -177.0863 -178.8911 -7.2079 -4.5308 -5.1670

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