GENERAL INFO

Title: 000122015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 2 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: -1803.79714987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2737 0.8057 -2.6034 4.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4008 -154.1328 -150.8092 10.4166 1.9615 -4.8585

JOB |

Energies

Energy Value Units
SCF Done: -1803.79711677 Eh
Zero-point correction 0.388234 Eh
Thermal correction to Energy 0.411049 Eh
Thermal correction to Enthalpy 0.411994 Eh
Thermal correction to Gibbs Free Energy 0.333734 Eh
Sum of electronic and zero-point Energies -1803.408883 Eh
Sum of electronic and thermal Energies -1803.386067 Eh
Sum of electronic and thermal Enthalpies -1803.385123 Eh
Sum of electronic and thermal Free Energies -1803.463383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3073 0.4855 2.6404 4.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0667 -147.3649 -150.8508 -8.9365 -3.4451 -4.5932

Report data Creative Commons License
This HTML file Creative Commons License