GENERAL INFO

Title: 000090995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 2 O 1
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: -1420.48048651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9940 -3.3627 -1.3570 4.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4311 -156.8494 -142.2586 1.8146 -0.0056 -2.7537

JOB |

Energies

Energy Value Units
SCF Done: -1420.48041026 Eh
Zero-point correction 0.407775 Eh
Thermal correction to Energy 0.429684 Eh
Thermal correction to Enthalpy 0.430628 Eh
Thermal correction to Gibbs Free Energy 0.354563 Eh
Sum of electronic and zero-point Energies -1420.072635 Eh
Sum of electronic and thermal Energies -1420.050726 Eh
Sum of electronic and thermal Enthalpies -1420.049782 Eh
Sum of electronic and thermal Free Energies -1420.125847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8534 -3.5920 0.8894 4.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6501 -155.8392 -141.9004 -1.1687 -1.4032 0.7602

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