GENERAL INFO

Title: 000111624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 Cl 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: -1739.45475502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0455 -0.4939 2.5614 4.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7363 -160.5505 -156.8869 3.4383 -21.4661 -0.3084

JOB |

Energies

Energy Value Units
SCF Done: -1739.45467558 Eh
Zero-point correction 0.497636 Eh
Thermal correction to Energy 0.525263 Eh
Thermal correction to Enthalpy 0.526207 Eh
Thermal correction to Gibbs Free Energy 0.433183 Eh
Sum of electronic and zero-point Energies -1738.957040 Eh
Sum of electronic and thermal Energies -1738.929413 Eh
Sum of electronic and thermal Enthalpies -1738.928469 Eh
Sum of electronic and thermal Free Energies -1739.021492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0618 -0.1234 2.5802 4.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6278 -160.5554 -156.4793 0.1659 -20.2989 0.1672

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