GENERAL INFO

Title: 000200385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 Cl 1 O 1
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: -1352.81203595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0195 -0.8071 -2.3986 2.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5392 -141.5307 -146.2835 3.8678 12.1655 0.4979

JOB |

Energies

Energy Value Units
SCF Done: -1352.81202298 Eh
Zero-point correction 0.472171 Eh
Thermal correction to Energy 0.494825 Eh
Thermal correction to Enthalpy 0.495769 Eh
Thermal correction to Gibbs Free Energy 0.421733 Eh
Sum of electronic and zero-point Energies -1352.339852 Eh
Sum of electronic and thermal Energies -1352.317198 Eh
Sum of electronic and thermal Enthalpies -1352.316254 Eh
Sum of electronic and thermal Free Energies -1352.390290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 -0.8254 -2.3966 2.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9905 -141.5358 -146.2496 3.5987 12.8607 0.4892

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