GENERAL INFO

Title: 000014433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 Cl 1 N 3 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: -1555.69149907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2080 -4.6020 -2.0030 5.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5979 -161.1542 -167.6554 5.4037 -2.7156 -2.0279

JOB |

Energies

Energy Value Units
SCF Done: -1555.69146954 Eh
Zero-point correction 0.512734 Eh
Thermal correction to Energy 0.543492 Eh
Thermal correction to Enthalpy 0.544436 Eh
Thermal correction to Gibbs Free Energy 0.443353 Eh
Sum of electronic and zero-point Energies -1555.178735 Eh
Sum of electronic and thermal Energies -1555.147978 Eh
Sum of electronic and thermal Enthalpies -1555.147033 Eh
Sum of electronic and thermal Free Energies -1555.248116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0497 4.7994 1.7745 5.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6209 -161.8792 -167.7555 -5.3334 3.7161 -2.0375

Report data Creative Commons License
This HTML file Creative Commons License