GENERAL INFO

Title: 000161274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -967.593827696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6453 -2.5167 -1.0257 3.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6036 -130.7478 -134.8452 0.1325 1.4379 -0.9311

JOB |

Energies

Energy Value Units
SCF Done: -967.593809656 Eh
Zero-point correction 0.479274 Eh
Thermal correction to Energy 0.501112 Eh
Thermal correction to Enthalpy 0.502056 Eh
Thermal correction to Gibbs Free Energy 0.431559 Eh
Sum of electronic and zero-point Energies -967.114536 Eh
Sum of electronic and thermal Energies -967.092698 Eh
Sum of electronic and thermal Enthalpies -967.091754 Eh
Sum of electronic and thermal Free Energies -967.162251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6593 2.5279 -0.9745 3.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5942 -130.7211 -134.7886 0.0219 -1.4275 0.9705

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