GENERAL INFO

Title: 000252050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O3
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: -1006.84596004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0964 0.1993 2.4369 4.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1067 -144.8089 -140.6503 10.3259 -5.3020 0.4666

JOB |

Energies

Energy Value Units
SCF Done: -1006.84596684 Eh
Zero-point correction 0.506000 Eh
Thermal correction to Energy 0.528934 Eh
Thermal correction to Enthalpy 0.529878 Eh
Thermal correction to Gibbs Free Energy 0.458415 Eh
Sum of electronic and zero-point Energies -1006.339967 Eh
Sum of electronic and thermal Energies -1006.317033 Eh
Sum of electronic and thermal Enthalpies -1006.316089 Eh
Sum of electronic and thermal Free Energies -1006.387552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0957 0.3124 2.4267 4.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1340 -144.7974 -140.7691 9.9625 -5.8691 0.6357

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