GENERAL INFO

Title: 000263826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O2
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: -854.437798009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7136 0.2268 1.6110 1.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3429 -123.5599 -130.9048 0.3949 1.9721 -1.0129

JOB |

Energies

Energy Value Units
SCF Done: -854.437824960 Eh
Zero-point correction 0.466143 Eh
Thermal correction to Energy 0.487362 Eh
Thermal correction to Enthalpy 0.488306 Eh
Thermal correction to Gibbs Free Energy 0.416617 Eh
Sum of electronic and zero-point Energies -853.971682 Eh
Sum of electronic and thermal Energies -853.950463 Eh
Sum of electronic and thermal Enthalpies -853.949519 Eh
Sum of electronic and thermal Free Energies -854.021208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6823 0.8096 -1.4269 1.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3115 -125.0873 -129.4465 0.8168 -1.5537 3.1733

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