GENERAL INFO

Title: 000037902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1604.99342549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1585 -3.6011 -3.0363 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7924 -159.0233 -169.8877 -28.2048 -27.0059 2.7012

JOB |

Energies

Energy Value Units
SCF Done: -1604.99340355 Eh
Zero-point correction 0.417715 Eh
Thermal correction to Energy 0.445934 Eh
Thermal correction to Enthalpy 0.446878 Eh
Thermal correction to Gibbs Free Energy 0.353215 Eh
Sum of electronic and zero-point Energies -1604.575689 Eh
Sum of electronic and thermal Energies -1604.547470 Eh
Sum of electronic and thermal Enthalpies -1604.546525 Eh
Sum of electronic and thermal Free Energies -1604.640189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2107 -3.4920 -3.1094 5.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2869 -160.0529 -166.8659 -27.2445 -28.1394 4.2079

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