GENERAL INFO

Title: 000260281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O3
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: -1570.76574561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7404 -1.7801 2.0630 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4828 -172.4988 -163.3353 18.2931 5.3389 -11.5302

JOB |

Energies

Energy Value Units
SCF Done: -1570.76573742 Eh
Zero-point correction 0.415812 Eh
Thermal correction to Energy 0.441127 Eh
Thermal correction to Enthalpy 0.442071 Eh
Thermal correction to Gibbs Free Energy 0.356994 Eh
Sum of electronic and zero-point Energies -1570.349926 Eh
Sum of electronic and thermal Energies -1570.324610 Eh
Sum of electronic and thermal Enthalpies -1570.323666 Eh
Sum of electronic and thermal Free Energies -1570.408743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6507 -1.9164 -1.9699 2.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6030 -161.9599 -163.0441 -17.6926 7.3775 6.8778

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