GENERAL INFO

Title: 000229799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O3
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: -1004.44271470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7255 -2.2734 0.2766 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0390 -129.8737 -138.3392 27.6203 12.7283 -0.9430

JOB |

Energies

Energy Value Units
SCF Done: -1004.44271552 Eh
Zero-point correction 0.461000 Eh
Thermal correction to Energy 0.483311 Eh
Thermal correction to Enthalpy 0.484256 Eh
Thermal correction to Gibbs Free Energy 0.411657 Eh
Sum of electronic and zero-point Energies -1003.981716 Eh
Sum of electronic and thermal Energies -1003.959404 Eh
Sum of electronic and thermal Enthalpies -1003.958460 Eh
Sum of electronic and thermal Free Energies -1004.031058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7153 -2.2967 -0.2125 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0885 -130.2118 -138.4954 -27.7236 13.4736 1.0453

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