GENERAL INFO

Title: 000102028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 1
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: -816.128041567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5824 0.4587 1.4772 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0536 -121.6514 -121.7821 -2.7430 -7.8942 -0.2508

JOB |

Energies

Energy Value Units
SCF Done: -816.128030078 Eh
Zero-point correction 0.449136 Eh
Thermal correction to Energy 0.467851 Eh
Thermal correction to Enthalpy 0.468795 Eh
Thermal correction to Gibbs Free Energy 0.404339 Eh
Sum of electronic and zero-point Energies -815.678894 Eh
Sum of electronic and thermal Energies -815.660179 Eh
Sum of electronic and thermal Enthalpies -815.659235 Eh
Sum of electronic and thermal Free Energies -815.723691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5872 0.4439 -1.4702 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4167 -121.6120 -121.6831 2.5631 -7.8109 0.1731

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