GENERAL INFO

Title: 000232920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O2
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: -888.854174546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9782 -0.4581 -1.6888 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6686 -118.9487 -124.9185 7.7860 -13.3807 4.1412

JOB |

Energies

Energy Value Units
SCF Done: -888.854165118 Eh
Zero-point correction 0.406665 Eh
Thermal correction to Energy 0.426024 Eh
Thermal correction to Enthalpy 0.426968 Eh
Thermal correction to Gibbs Free Energy 0.361023 Eh
Sum of electronic and zero-point Energies -888.447500 Eh
Sum of electronic and thermal Energies -888.428141 Eh
Sum of electronic and thermal Enthalpies -888.427197 Eh
Sum of electronic and thermal Free Energies -888.493142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9610 0.4825 1.7117 3.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8859 -118.8138 -125.3309 -7.5137 14.1476 4.1424

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