GENERAL INFO

Title: 000101462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 Cl 1 O 3
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: -1462.66910137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1367 1.6238 3.6474 6.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2080 -143.6374 -153.6821 1.8858 0.6598 -1.2099

JOB |

Energies

Energy Value Units
SCF Done: -1462.66901013 Eh
Zero-point correction 0.429704 Eh
Thermal correction to Energy 0.452925 Eh
Thermal correction to Enthalpy 0.453869 Eh
Thermal correction to Gibbs Free Energy 0.376057 Eh
Sum of electronic and zero-point Energies -1462.239306 Eh
Sum of electronic and thermal Energies -1462.216085 Eh
Sum of electronic and thermal Enthalpies -1462.215141 Eh
Sum of electronic and thermal Free Energies -1462.292954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2211 -1.3448 3.6409 6.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1026 -143.7792 -153.6399 5.2196 -1.5434 0.9484

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