GENERAL INFO

Title: 000041822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1386.30431590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7320 -0.9560 0.5358 1.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9028 -133.8844 -141.8945 -2.4655 -3.3039 -15.4724

JOB |

Energies

Energy Value Units
SCF Done: -1386.30425352 Eh
Zero-point correction 0.397797 Eh
Thermal correction to Energy 0.422038 Eh
Thermal correction to Enthalpy 0.422982 Eh
Thermal correction to Gibbs Free Energy 0.342301 Eh
Sum of electronic and zero-point Energies -1385.906457 Eh
Sum of electronic and thermal Energies -1385.882216 Eh
Sum of electronic and thermal Enthalpies -1385.881271 Eh
Sum of electronic and thermal Free Energies -1385.961953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 -0.8642 -0.5905 1.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9638 -135.6498 -139.8657 2.4183 -3.9486 15.6737

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