GENERAL INFO

Title: 000183761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1881.06637598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4049 1.1798 -2.1385 3.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4144 -158.6728 -167.8121 -1.5896 -4.1476 5.3885

JOB |

Energies

Energy Value Units
SCF Done: -1881.06626709 Eh
Zero-point correction 0.417100 Eh
Thermal correction to Energy 0.443022 Eh
Thermal correction to Enthalpy 0.443966 Eh
Thermal correction to Gibbs Free Energy 0.356795 Eh
Sum of electronic and zero-point Energies -1880.649167 Eh
Sum of electronic and thermal Energies -1880.623245 Eh
Sum of electronic and thermal Enthalpies -1880.622301 Eh
Sum of electronic and thermal Free Energies -1880.709472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6411 2.1132 2.1415 3.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0091 -159.7892 -166.3077 0.7774 -2.7654 -7.0736

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