GENERAL INFO

Title: 000038155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 2 N 4 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: -2103.66461487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4037 -8.0131 2.1749 8.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4637 -181.8211 -196.7367 -5.4105 14.5748 2.8213

JOB |

Energies

Energy Value Units
SCF Done: -2103.66453367 Eh
Zero-point correction 0.439516 Eh
Thermal correction to Energy 0.468958 Eh
Thermal correction to Enthalpy 0.469903 Eh
Thermal correction to Gibbs Free Energy 0.374419 Eh
Sum of electronic and zero-point Energies -2103.225017 Eh
Sum of electronic and thermal Energies -2103.195575 Eh
Sum of electronic and thermal Enthalpies -2103.194631 Eh
Sum of electronic and thermal Free Energies -2103.290115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5638 -8.2459 -2.0687 8.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4138 -179.5478 -195.7307 2.4136 14.2477 -0.5127

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