GENERAL INFO

Title: 000107563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84930
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: -1426.75051647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5265 -2.0780 -2.0546 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8314 -146.3454 -151.1855 8.5413 7.0059 -5.9783

JOB |

Energies

Energy Value Units
SCF Done: -1426.75072373 Eh
Zero-point correction 0.453696 Eh
Thermal correction to Energy 0.476936 Eh
Thermal correction to Enthalpy 0.477880 Eh
Thermal correction to Gibbs Free Energy 0.402548 Eh
Sum of electronic and zero-point Energies -1426.297028 Eh
Sum of electronic and thermal Energies -1426.273788 Eh
Sum of electronic and thermal Enthalpies -1426.272844 Eh
Sum of electronic and thermal Free Energies -1426.348175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6510 -2.2786 -1.6407 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4363 -148.9206 -149.0454 12.6569 6.3350 -6.5387

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