GENERAL INFO

Title: 000093630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -849.855770749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4046 4.4573 2.5212 5.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4152 -129.6813 -124.6769 14.1007 8.6852 0.6230

JOB |

Energies

Energy Value Units
SCF Done: -849.855758944 Eh
Zero-point correction 0.385792 Eh
Thermal correction to Energy 0.408264 Eh
Thermal correction to Enthalpy 0.409208 Eh
Thermal correction to Gibbs Free Energy 0.330100 Eh
Sum of electronic and zero-point Energies -849.469967 Eh
Sum of electronic and thermal Energies -849.447495 Eh
Sum of electronic and thermal Enthalpies -849.446551 Eh
Sum of electronic and thermal Free Energies -849.525659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 4.7330 -1.9424 5.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7862 -129.4601 -124.7855 -15.7978 7.0250 -1.3802

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