GENERAL INFO

Title: 000275527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173704
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: -1002.07700426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5210 -0.1484 0.8598 1.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9564 -149.7192 -138.0758 17.9261 -2.3715 4.1712

JOB |

Energies

Energy Value Units
SCF Done: -1002.07693393 Eh
Zero-point correction 0.412370 Eh
Thermal correction to Energy 0.434167 Eh
Thermal correction to Enthalpy 0.435111 Eh
Thermal correction to Gibbs Free Energy 0.364248 Eh
Sum of electronic and zero-point Energies -1001.664564 Eh
Sum of electronic and thermal Energies -1001.642767 Eh
Sum of electronic and thermal Enthalpies -1001.641823 Eh
Sum of electronic and thermal Free Energies -1001.712686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5145 0.0481 -0.8833 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0629 -148.5071 -139.1451 -17.6254 4.2536 5.4363

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