GENERAL INFO

Title: 000062528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 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: -1603.78338931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0639 -8.8262 -0.2449 8.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9124 -202.6240 -167.2726 -25.5762 7.4868 10.0460

JOB |

Energies

Energy Value Units
SCF Done: -1603.78337794 Eh
Zero-point correction 0.397836 Eh
Thermal correction to Energy 0.423876 Eh
Thermal correction to Enthalpy 0.424821 Eh
Thermal correction to Gibbs Free Energy 0.336796 Eh
Sum of electronic and zero-point Energies -1603.385542 Eh
Sum of electronic and thermal Energies -1603.359501 Eh
Sum of electronic and thermal Enthalpies -1603.358557 Eh
Sum of electronic and thermal Free Energies -1603.446582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7172 5.2559 2.2818 8.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6081 -165.6623 -164.5070 8.2104 3.1228 -1.9055

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