GENERAL INFO

Title: 000275025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O3
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: -929.584275393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3015 0.3816 -2.1987 2.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7545 -132.1785 -131.5363 -0.2345 0.3985 6.1791

JOB |

Energies

Energy Value Units
SCF Done: -929.584319320 Eh
Zero-point correction 0.468381 Eh
Thermal correction to Energy 0.491810 Eh
Thermal correction to Enthalpy 0.492754 Eh
Thermal correction to Gibbs Free Energy 0.417171 Eh
Sum of electronic and zero-point Energies -929.115938 Eh
Sum of electronic and thermal Energies -929.092509 Eh
Sum of electronic and thermal Enthalpies -929.091565 Eh
Sum of electronic and thermal Free Energies -929.167148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2870 0.6645 2.1323 2.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7337 -133.7587 -129.8438 0.2366 0.3033 -5.8716

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