GENERAL INFO

Title: 000026346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 2
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: -967.344878872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6494 0.8449 1.8005 2.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0316 -139.2146 -138.0780 3.6324 3.5759 6.4002

JOB |

Energies

Energy Value Units
SCF Done: -967.344810238 Eh
Zero-point correction 0.455697 Eh
Thermal correction to Energy 0.480235 Eh
Thermal correction to Enthalpy 0.481179 Eh
Thermal correction to Gibbs Free Energy 0.401011 Eh
Sum of electronic and zero-point Energies -966.889113 Eh
Sum of electronic and thermal Energies -966.864576 Eh
Sum of electronic and thermal Enthalpies -966.863631 Eh
Sum of electronic and thermal Free Energies -966.943799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6583 -0.7270 -1.8484 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0814 -139.7580 -137.2884 -3.5749 -3.5069 6.4236

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