GENERAL INFO

Title: 000017569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11685
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: -966.429092546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0441 -1.1638 0.2667 1.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8095 -132.2250 -138.1077 -20.2009 -1.4130 4.4695

JOB |

Energies

Energy Value Units
SCF Done: -966.429108711 Eh
Zero-point correction 0.450315 Eh
Thermal correction to Energy 0.475741 Eh
Thermal correction to Enthalpy 0.476686 Eh
Thermal correction to Gibbs Free Energy 0.389424 Eh
Sum of electronic and zero-point Energies -965.978793 Eh
Sum of electronic and thermal Energies -965.953367 Eh
Sum of electronic and thermal Enthalpies -965.952423 Eh
Sum of electronic and thermal Free Energies -966.039684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 1.1719 -0.2287 1.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9480 -132.3826 -137.8009 20.5055 2.0404 4.7327

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