GENERAL INFO

Title: 000101995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 Cl 1 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: -1426.75622593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7030 -1.9117 -0.3304 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7868 -145.2883 -149.9220 0.6591 24.2500 -1.0372

JOB |

Energies

Energy Value Units
SCF Done: -1426.75610610 Eh
Zero-point correction 0.452924 Eh
Thermal correction to Energy 0.476385 Eh
Thermal correction to Enthalpy 0.477330 Eh
Thermal correction to Gibbs Free Energy 0.400941 Eh
Sum of electronic and zero-point Energies -1426.303182 Eh
Sum of electronic and thermal Energies -1426.279721 Eh
Sum of electronic and thermal Enthalpies -1426.278776 Eh
Sum of electronic and thermal Free Energies -1426.355165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7889 -1.7504 0.2262 4.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9201 -145.1576 -149.4160 2.3100 23.5406 0.0618

Report data Creative Commons License
This HTML file Creative Commons License