GENERAL INFO

Title: 000222792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O3
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: -925.954877025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8709 0.5034 0.6243 4.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4809 -124.0753 -121.1615 -1.2096 8.1021 -4.0040

JOB |

Energies

Energy Value Units
SCF Done: -925.954872265 Eh
Zero-point correction 0.405365 Eh
Thermal correction to Energy 0.425131 Eh
Thermal correction to Enthalpy 0.426075 Eh
Thermal correction to Gibbs Free Energy 0.358143 Eh
Sum of electronic and zero-point Energies -925.549507 Eh
Sum of electronic and thermal Energies -925.529742 Eh
Sum of electronic and thermal Enthalpies -925.528798 Eh
Sum of electronic and thermal Free Energies -925.596729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8749 -0.5003 -0.5955 4.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2218 -123.9914 -121.2968 1.2180 -8.5648 -3.9836

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