GENERAL INFO

Title: 000240229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O2
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: -778.287006056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2911 0.2980 -0.0062 2.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4581 -111.9975 -116.8894 -2.1535 -0.1363 0.3391

JOB |

Energies

Energy Value Units
SCF Done: -778.287016477 Eh
Zero-point correction 0.450825 Eh
Thermal correction to Energy 0.473408 Eh
Thermal correction to Enthalpy 0.474352 Eh
Thermal correction to Gibbs Free Energy 0.398123 Eh
Sum of electronic and zero-point Energies -777.836192 Eh
Sum of electronic and thermal Energies -777.813609 Eh
Sum of electronic and thermal Enthalpies -777.812665 Eh
Sum of electronic and thermal Free Energies -777.888894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2933 0.2803 -0.0157 2.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1632 -112.0366 -116.8954 -2.0488 -0.0738 0.2889

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