GENERAL INFO

Title: 000242142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O4
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: -926.205864617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3598 -122.0789 -128.0516 -7.2061 12.7633 5.8261

JOB |

Energies

Energy Value Units
SCF Done: -926.205837550 Eh
Zero-point correction 0.411403 Eh
Thermal correction to Energy 0.436295 Eh
Thermal correction to Enthalpy 0.437239 Eh
Thermal correction to Gibbs Free Energy 0.353585 Eh
Sum of electronic and zero-point Energies -925.794434 Eh
Sum of electronic and thermal Energies -925.769543 Eh
Sum of electronic and thermal Enthalpies -925.768599 Eh
Sum of electronic and thermal Free Energies -925.852253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1459 -127.4034 -123.9437 -11.2667 7.9256 6.9541

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