GENERAL INFO

Title: 000039246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 Cl 2 N 1 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: -2054.56979304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3241 3.1047 1.1068 3.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1539 -211.5108 -171.2659 -20.3697 15.7504 -3.7769

JOB |

Energies

Energy Value Units
SCF Done: -2054.56980002 Eh
Zero-point correction 0.464486 Eh
Thermal correction to Energy 0.493801 Eh
Thermal correction to Enthalpy 0.494745 Eh
Thermal correction to Gibbs Free Energy 0.400288 Eh
Sum of electronic and zero-point Energies -2054.105314 Eh
Sum of electronic and thermal Energies -2054.075999 Eh
Sum of electronic and thermal Enthalpies -2054.075055 Eh
Sum of electronic and thermal Free Energies -2054.169512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8313 3.2540 -1.1595 3.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0576 -214.0284 -173.2686 8.6493 14.1936 1.4057

Report data Creative Commons License
This HTML file Creative Commons License