GENERAL INFO

Title: 000228858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142035
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: -851.027528626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4944 0.1405 -3.8066 4.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9909 -108.4161 -123.9034 -1.4856 9.5983 6.1075

JOB |

Energies

Energy Value Units
SCF Done: -851.027516869 Eh
Zero-point correction 0.411406 Eh
Thermal correction to Energy 0.433560 Eh
Thermal correction to Enthalpy 0.434504 Eh
Thermal correction to Gibbs Free Energy 0.357388 Eh
Sum of electronic and zero-point Energies -850.616110 Eh
Sum of electronic and thermal Energies -850.593957 Eh
Sum of electronic and thermal Enthalpies -850.593012 Eh
Sum of electronic and thermal Free Energies -850.670129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2982 -0.1058 -3.8791 4.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2877 -108.3254 -125.7531 -1.0373 -9.7580 -5.9651

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