GENERAL INFO

Title: 000249937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O3
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: -814.195728818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3505 1.1680 1.0379 3.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0346 -108.6677 -114.9321 1.6818 -3.5855 2.2269

JOB |

Energies

Energy Value Units
SCF Done: -814.195708940 Eh
Zero-point correction 0.426058 Eh
Thermal correction to Energy 0.449648 Eh
Thermal correction to Enthalpy 0.450592 Eh
Thermal correction to Gibbs Free Energy 0.369092 Eh
Sum of electronic and zero-point Energies -813.769651 Eh
Sum of electronic and thermal Energies -813.746061 Eh
Sum of electronic and thermal Enthalpies -813.745117 Eh
Sum of electronic and thermal Free Energies -813.826617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3427 1.1896 1.0383 3.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3789 -108.5517 -114.7331 1.7452 -3.4704 2.4105

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