GENERAL INFO

Title: 000101850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 3
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: -965.222020814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4535 3.0217 1.6883 3.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5594 -141.3722 -136.7053 -16.1716 -6.7542 5.1933

JOB |

Energies

Energy Value Units
SCF Done: -965.222001819 Eh
Zero-point correction 0.433866 Eh
Thermal correction to Energy 0.454358 Eh
Thermal correction to Enthalpy 0.455302 Eh
Thermal correction to Gibbs Free Energy 0.387240 Eh
Sum of electronic and zero-point Energies -964.788136 Eh
Sum of electronic and thermal Energies -964.767644 Eh
Sum of electronic and thermal Enthalpies -964.766700 Eh
Sum of electronic and thermal Free Energies -964.834762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4204 3.0274 1.7064 3.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4037 -141.6682 -136.8403 -16.3817 -6.9466 4.9485

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