GENERAL INFO

Title: 000152329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -966.415019400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3533 -0.6024 -2.5366 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2856 -142.6229 -130.8698 17.8456 -3.8231 -3.7715

JOB |

Energies

Energy Value Units
SCF Done: -966.415035172 Eh
Zero-point correction 0.456361 Eh
Thermal correction to Energy 0.477667 Eh
Thermal correction to Enthalpy 0.478611 Eh
Thermal correction to Gibbs Free Energy 0.408786 Eh
Sum of electronic and zero-point Energies -965.958674 Eh
Sum of electronic and thermal Energies -965.937368 Eh
Sum of electronic and thermal Enthalpies -965.936424 Eh
Sum of electronic and thermal Free Energies -966.006249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3424 -0.5527 2.5665 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4196 -142.8976 -131.0563 -17.8963 -4.0990 3.6782

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