GENERAL INFO

Title: 000006128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.877356190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4873 1.6130 2.9926 4.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4305 -121.7180 -126.4670 -14.6501 3.2401 -2.0282

JOB |

Energies

Energy Value Units
SCF Done: -888.877393235 Eh
Zero-point correction 0.406776 Eh
Thermal correction to Energy 0.426091 Eh
Thermal correction to Enthalpy 0.427035 Eh
Thermal correction to Gibbs Free Energy 0.360615 Eh
Sum of electronic and zero-point Energies -888.470617 Eh
Sum of electronic and thermal Energies -888.451302 Eh
Sum of electronic and thermal Enthalpies -888.450358 Eh
Sum of electronic and thermal Free Energies -888.516778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5030 1.5983 2.9874 4.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2837 -121.9691 -126.6246 -15.2496 3.4969 -1.9882

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