GENERAL INFO

Title: 000275019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O3
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: -851.072472768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3618 -0.1220 2.2559 2.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0645 -117.4834 -119.0633 0.8069 -2.4751 5.8107

JOB |

Energies

Energy Value Units
SCF Done: -851.072497655 Eh
Zero-point correction 0.414563 Eh
Thermal correction to Energy 0.434649 Eh
Thermal correction to Enthalpy 0.435593 Eh
Thermal correction to Gibbs Free Energy 0.367466 Eh
Sum of electronic and zero-point Energies -850.657935 Eh
Sum of electronic and thermal Energies -850.637849 Eh
Sum of electronic and thermal Enthalpies -850.636905 Eh
Sum of electronic and thermal Free Energies -850.705032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 -0.3510 -2.2338 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0695 -118.6553 -117.7892 -1.1098 -2.5192 -5.8295

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