GENERAL INFO

Title: 000256731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O5
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: -1153.57146902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9774 0.6620 -3.2129 5.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5314 -139.7838 -160.6512 -0.3080 4.1641 -3.2126

JOB |

Energies

Energy Value Units
SCF Done: -1153.57137687 Eh
Zero-point correction 0.444486 Eh
Thermal correction to Energy 0.469549 Eh
Thermal correction to Enthalpy 0.470493 Eh
Thermal correction to Gibbs Free Energy 0.388700 Eh
Sum of electronic and zero-point Energies -1153.126891 Eh
Sum of electronic and thermal Energies -1153.101828 Eh
Sum of electronic and thermal Enthalpies -1153.100884 Eh
Sum of electronic and thermal Free Energies -1153.182677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9229 1.5058 2.9868 5.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5899 -139.3317 -161.1195 2.0227 4.1038 -1.7219

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