GENERAL INFO

Title: 000186450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110435
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: -1462.67229549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5584 2.4466 0.3497 2.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2839 -149.9732 -153.2119 12.6317 -8.8135 11.3859

JOB |

Energies

Energy Value Units
SCF Done: -1462.67223809 Eh
Zero-point correction 0.426996 Eh
Thermal correction to Energy 0.452033 Eh
Thermal correction to Enthalpy 0.452977 Eh
Thermal correction to Gibbs Free Energy 0.371734 Eh
Sum of electronic and zero-point Energies -1462.245243 Eh
Sum of electronic and thermal Energies -1462.220205 Eh
Sum of electronic and thermal Enthalpies -1462.219261 Eh
Sum of electronic and thermal Free Energies -1462.300504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6868 -2.3781 -0.1983 2.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0403 -146.9012 -154.6114 -11.4472 10.1134 10.4758

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