GENERAL INFO

Title: 000032801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -892.462408880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5896 2.4119 1.0005 3.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6047 -133.7140 -131.3315 6.7196 5.9789 -6.7162

JOB |

Energies

Energy Value Units
SCF Done: -892.462425593 Eh
Zero-point correction 0.475674 Eh
Thermal correction to Energy 0.496038 Eh
Thermal correction to Enthalpy 0.496982 Eh
Thermal correction to Gibbs Free Energy 0.429545 Eh
Sum of electronic and zero-point Energies -891.986752 Eh
Sum of electronic and thermal Energies -891.966388 Eh
Sum of electronic and thermal Enthalpies -891.965443 Eh
Sum of electronic and thermal Free Energies -892.032881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6012 2.6028 -0.0535 3.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7188 -138.1241 -126.7604 8.6465 2.8814 -3.6301

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