GENERAL INFO

Title: 000066553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 Cl 1 N 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: -1363.80333773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7887 -0.7198 -3.5153 7.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1937 -142.7615 -149.3865 -1.4968 3.7510 -2.1571

JOB |

Energies

Energy Value Units
SCF Done: -1363.80342116 Eh
Zero-point correction 0.433500 Eh
Thermal correction to Energy 0.458527 Eh
Thermal correction to Enthalpy 0.459471 Eh
Thermal correction to Gibbs Free Energy 0.375913 Eh
Sum of electronic and zero-point Energies -1363.369921 Eh
Sum of electronic and thermal Energies -1363.344894 Eh
Sum of electronic and thermal Enthalpies -1363.343950 Eh
Sum of electronic and thermal Free Energies -1363.427508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9925 -1.2069 2.9364 7.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2566 -142.3982 -148.6707 -0.0095 -1.8084 2.0033

Report data Creative Commons License
This HTML file Creative Commons License