GENERAL INFO

Title: 000298128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O5
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: -1152.23770342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0589 -1.9214 1.8646 5.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7395 -145.9086 -140.0390 -13.8060 4.9062 -2.3048

JOB |

Energies

Energy Value Units
SCF Done: -1152.23769161 Eh
Zero-point correction 0.420413 Eh
Thermal correction to Energy 0.446014 Eh
Thermal correction to Enthalpy 0.446958 Eh
Thermal correction to Gibbs Free Energy 0.364441 Eh
Sum of electronic and zero-point Energies -1151.817279 Eh
Sum of electronic and thermal Energies -1151.791677 Eh
Sum of electronic and thermal Enthalpies -1151.790733 Eh
Sum of electronic and thermal Free Energies -1151.873251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9750 1.2891 2.5199 5.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6216 -144.9623 -141.3287 -12.8135 -8.5858 0.5236

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