GENERAL INFO

Title: 000249335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153411
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: -888.882080261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8843 2.1739 -0.3493 4.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7095 -123.2577 -126.4183 -12.2837 14.3397 4.3090

JOB |

Energies

Energy Value Units
SCF Done: -888.882127398 Eh
Zero-point correction 0.406856 Eh
Thermal correction to Energy 0.426062 Eh
Thermal correction to Enthalpy 0.427006 Eh
Thermal correction to Gibbs Free Energy 0.360792 Eh
Sum of electronic and zero-point Energies -888.475271 Eh
Sum of electronic and thermal Energies -888.456066 Eh
Sum of electronic and thermal Enthalpies -888.455121 Eh
Sum of electronic and thermal Free Energies -888.521336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9045 2.1479 -0.2813 4.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4712 -123.4459 -126.6926 -12.7025 14.7747 4.5751

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