GENERAL INFO

Title: 000256521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O4
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: -1079.62363845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0057 -0.1361 -3.3779 6.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7484 -142.7818 -150.3116 -1.2129 10.9251 -0.2470

JOB |

Energies

Energy Value Units
SCF Done: -1079.62368798 Eh
Zero-point correction 0.466884 Eh
Thermal correction to Energy 0.489411 Eh
Thermal correction to Enthalpy 0.490355 Eh
Thermal correction to Gibbs Free Energy 0.416944 Eh
Sum of electronic and zero-point Energies -1079.156804 Eh
Sum of electronic and thermal Energies -1079.134277 Eh
Sum of electronic and thermal Enthalpies -1079.133332 Eh
Sum of electronic and thermal Free Energies -1079.206744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1095 0.2429 -3.2109 6.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2492 -142.7594 -149.1068 -0.7684 -9.8063 0.4533

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