GENERAL INFO

Title: 000228862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H36O3
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: -1008.03044170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7850 -0.9597 3.8735 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8349 -137.1653 -148.1538 -4.2578 18.6455 7.4332

JOB |

Energies

Energy Value Units
SCF Done: -1008.03037670 Eh
Zero-point correction 0.523082 Eh
Thermal correction to Energy 0.550731 Eh
Thermal correction to Enthalpy 0.551675 Eh
Thermal correction to Gibbs Free Energy 0.460501 Eh
Sum of electronic and zero-point Energies -1007.507294 Eh
Sum of electronic and thermal Energies -1007.479646 Eh
Sum of electronic and thermal Enthalpies -1007.478701 Eh
Sum of electronic and thermal Free Energies -1007.569876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6320 -0.7522 3.9853 4.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9213 -136.3830 -151.1301 -3.1779 19.6429 7.0775

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