GENERAL INFO

Title: 000287677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184695
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: -1002.07821522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2684 -0.7839 0.9715 3.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2328 -133.4896 -140.9192 6.4184 -8.7385 7.0490

JOB |

Energies

Energy Value Units
SCF Done: -1002.07818793 Eh
Zero-point correction 0.416588 Eh
Thermal correction to Energy 0.437735 Eh
Thermal correction to Enthalpy 0.438679 Eh
Thermal correction to Gibbs Free Energy 0.368134 Eh
Sum of electronic and zero-point Energies -1001.661600 Eh
Sum of electronic and thermal Energies -1001.640453 Eh
Sum of electronic and thermal Enthalpies -1001.639509 Eh
Sum of electronic and thermal Free Energies -1001.710054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3368 -0.6088 0.8560 3.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0028 -132.4406 -140.8913 6.2854 -9.7235 6.1351

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