GENERAL INFO

Title: 000256522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
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: -1005.61139888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2062 0.5977 -1.3131 2.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1308 -141.3204 -140.7706 -15.3997 -17.6008 1.0405

JOB |

Energies

Energy Value Units
SCF Done: -1005.61144715 Eh
Zero-point correction 0.483183 Eh
Thermal correction to Energy 0.505920 Eh
Thermal correction to Enthalpy 0.506864 Eh
Thermal correction to Gibbs Free Energy 0.434514 Eh
Sum of electronic and zero-point Energies -1005.128265 Eh
Sum of electronic and thermal Energies -1005.105527 Eh
Sum of electronic and thermal Enthalpies -1005.104583 Eh
Sum of electronic and thermal Free Energies -1005.176933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1649 0.6857 -1.3383 2.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3300 -142.0665 -139.9948 -15.2568 -17.6613 0.9167

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