GENERAL INFO

Title: 000122693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 2 N 2 O 1
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: -1919.10615768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0562 1.2042 0.0822 2.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3912 -165.3961 -166.8017 -9.2280 1.0576 1.4078

JOB |

Energies

Energy Value Units
SCF Done: -1919.10610590 Eh
Zero-point correction 0.420916 Eh
Thermal correction to Energy 0.448715 Eh
Thermal correction to Enthalpy 0.449659 Eh
Thermal correction to Gibbs Free Energy 0.357957 Eh
Sum of electronic and zero-point Energies -1918.685190 Eh
Sum of electronic and thermal Energies -1918.657391 Eh
Sum of electronic and thermal Enthalpies -1918.656447 Eh
Sum of electronic and thermal Free Energies -1918.748149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9822 -1.2810 -0.3392 2.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8738 -165.5654 -167.7875 -9.9341 -4.4104 -1.4088

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