GENERAL INFO

Title: 000182605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3 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: -1549.75796129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9196 -0.7440 3.5657 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5573 -144.3002 -166.2027 16.3703 -7.2123 9.8669

JOB |

Energies

Energy Value Units
SCF Done: -1549.75788563 Eh
Zero-point correction 0.405718 Eh
Thermal correction to Energy 0.430264 Eh
Thermal correction to Enthalpy 0.431208 Eh
Thermal correction to Gibbs Free Energy 0.350176 Eh
Sum of electronic and zero-point Energies -1549.352168 Eh
Sum of electronic and thermal Energies -1549.327622 Eh
Sum of electronic and thermal Enthalpies -1549.326678 Eh
Sum of electronic and thermal Free Energies -1549.407710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9048 0.6620 -3.5857 3.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6559 -150.4673 -165.9593 -15.9988 5.4471 11.1297

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