GENERAL INFO

Title: 000261458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27ClN4O2
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: -1606.27177939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7103 -10.8193 -1.7308 14.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8312 -164.5373 -160.1792 40.8870 24.6214 -1.8105

JOB |

Energies

Energy Value Units
SCF Done: -1606.27177498 Eh
Zero-point correction 0.441024 Eh
Thermal correction to Energy 0.469721 Eh
Thermal correction to Enthalpy 0.470665 Eh
Thermal correction to Gibbs Free Energy 0.374742 Eh
Sum of electronic and zero-point Energies -1605.830751 Eh
Sum of electronic and thermal Energies -1605.802054 Eh
Sum of electronic and thermal Enthalpies -1605.801110 Eh
Sum of electronic and thermal Free Energies -1605.897033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5106 11.0656 -1.2046 14.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4179 -166.0894 -159.8470 47.2998 -21.7035 2.1989

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