GENERAL INFO

Title: 000229140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141814
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: -929.524730998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1336 0.0678 2.2071 2.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6803 -116.8319 -133.1903 0.5345 2.0145 -0.7240

JOB |

Energies

Energy Value Units
SCF Done: -929.524803945 Eh
Zero-point correction 0.467975 Eh
Thermal correction to Energy 0.492097 Eh
Thermal correction to Enthalpy 0.493041 Eh
Thermal correction to Gibbs Free Energy 0.409950 Eh
Sum of electronic and zero-point Energies -929.056829 Eh
Sum of electronic and thermal Energies -929.032707 Eh
Sum of electronic and thermal Enthalpies -929.031763 Eh
Sum of electronic and thermal Free Energies -929.114854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5343 -0.5197 -2.3675 2.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2373 -125.6854 -134.1755 9.1611 2.0433 -1.7097

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