GENERAL INFO

Title: 000130396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3 O 3
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: -1624.86136893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1383 -4.9440 -3.1392 5.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3630 -169.2313 -163.1749 7.7196 9.1189 -4.7134

JOB |

Energies

Energy Value Units
SCF Done: -1624.86122176 Eh
Zero-point correction 0.410752 Eh
Thermal correction to Energy 0.435602 Eh
Thermal correction to Enthalpy 0.436546 Eh
Thermal correction to Gibbs Free Energy 0.355476 Eh
Sum of electronic and zero-point Energies -1624.450470 Eh
Sum of electronic and thermal Energies -1624.425620 Eh
Sum of electronic and thermal Enthalpies -1624.424676 Eh
Sum of electronic and thermal Free Energies -1624.505746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4622 3.9590 4.2156 5.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4996 -168.5946 -164.9589 -3.7283 -9.0534 -6.8032

Report data Creative Commons License
This HTML file Creative Commons License