GENERAL INFO

Title: 000177810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 4
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: -1077.25203452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9674 2.6483 1.2875 3.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5391 -134.4097 -147.5795 -8.8616 12.3479 -0.7636

JOB |

Energies

Energy Value Units
SCF Done: -1077.25203759 Eh
Zero-point correction 0.419890 Eh
Thermal correction to Energy 0.441902 Eh
Thermal correction to Enthalpy 0.442846 Eh
Thermal correction to Gibbs Free Energy 0.369458 Eh
Sum of electronic and zero-point Energies -1076.832148 Eh
Sum of electronic and thermal Energies -1076.810136 Eh
Sum of electronic and thermal Enthalpies -1076.809192 Eh
Sum of electronic and thermal Free Energies -1076.882580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9253 -2.6569 1.3329 3.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5482 -134.1546 -147.5723 -9.2741 -12.0836 0.7749

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