GENERAL INFO

Title: 000121093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1954.99616206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2967 0.6990 -1.0089 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1465 -164.3961 -166.1923 8.2895 -1.8857 0.5598

JOB |

Energies

Energy Value Units
SCF Done: -1954.99605308 Eh
Zero-point correction 0.400833 Eh
Thermal correction to Energy 0.426076 Eh
Thermal correction to Enthalpy 0.427020 Eh
Thermal correction to Gibbs Free Energy 0.342821 Eh
Sum of electronic and zero-point Energies -1954.595220 Eh
Sum of electronic and thermal Energies -1954.569977 Eh
Sum of electronic and thermal Enthalpies -1954.569033 Eh
Sum of electronic and thermal Free Energies -1954.653232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3085 -1.0647 -0.5458 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6023 -165.9556 -164.4066 -1.9965 -7.7254 -0.0329

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