GENERAL INFO

Title: 000275020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192245
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: -851.074697042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 -0.4696 -2.0613 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6517 -119.0868 -117.6936 -0.9235 -3.1973 -6.0558

JOB |

Energies

Energy Value Units
SCF Done: -851.074705373 Eh
Zero-point correction 0.414915 Eh
Thermal correction to Energy 0.434954 Eh
Thermal correction to Enthalpy 0.435898 Eh
Thermal correction to Gibbs Free Energy 0.367905 Eh
Sum of electronic and zero-point Energies -850.659790 Eh
Sum of electronic and thermal Energies -850.639751 Eh
Sum of electronic and thermal Enthalpies -850.638807 Eh
Sum of electronic and thermal Free Energies -850.706801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1048 -0.6710 2.0049 2.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6753 -120.2968 -116.4051 1.2724 -3.1259 5.8237

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