GENERAL INFO

Title: 000002579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187
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: -1077.24820554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3782 3.1991 -3.2112 4.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5438 -153.2084 -143.7439 -11.0542 2.2458 15.0042

JOB |

Energies

Energy Value Units
SCF Done: -1077.24817775 Eh
Zero-point correction 0.419402 Eh
Thermal correction to Energy 0.442116 Eh
Thermal correction to Enthalpy 0.443060 Eh
Thermal correction to Gibbs Free Energy 0.370134 Eh
Sum of electronic and zero-point Energies -1076.828776 Eh
Sum of electronic and thermal Energies -1076.806062 Eh
Sum of electronic and thermal Enthalpies -1076.805118 Eh
Sum of electronic and thermal Free Energies -1076.878044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3824 1.3575 -4.3230 4.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2483 -139.2957 -158.6865 -8.8936 6.9664 12.8235

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