GENERAL INFO

Title: 000222416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29ClO2
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: -1350.66220977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6521 -1.5954 0.8198 2.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5798 -137.1975 -145.7231 3.1782 -1.5978 -1.9930

JOB |

Energies

Energy Value Units
SCF Done: -1350.66219814 Eh
Zero-point correction 0.436944 Eh
Thermal correction to Energy 0.462503 Eh
Thermal correction to Enthalpy 0.463447 Eh
Thermal correction to Gibbs Free Energy 0.375754 Eh
Sum of electronic and zero-point Energies -1350.225255 Eh
Sum of electronic and thermal Energies -1350.199695 Eh
Sum of electronic and thermal Enthalpies -1350.198751 Eh
Sum of electronic and thermal Free Energies -1350.286444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6658 -1.6964 -0.5446 2.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2549 -136.7217 -146.2024 -3.9344 -0.6233 -0.0093

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