GENERAL INFO

Title: 000233215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3
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: -1002.07061950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8871 -7.2724 -0.6370 7.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5790 -144.9244 -140.0120 27.2709 6.3040 -0.3507

JOB |

Energies

Energy Value Units
SCF Done: -1002.07064831 Eh
Zero-point correction 0.411525 Eh
Thermal correction to Energy 0.436022 Eh
Thermal correction to Enthalpy 0.436966 Eh
Thermal correction to Gibbs Free Energy 0.353509 Eh
Sum of electronic and zero-point Energies -1001.659123 Eh
Sum of electronic and thermal Energies -1001.634627 Eh
Sum of electronic and thermal Enthalpies -1001.633683 Eh
Sum of electronic and thermal Free Energies -1001.717140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8648 -7.3023 -0.3105 7.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4822 -144.8793 -139.9382 30.5422 5.2878 0.0569

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