GENERAL INFO

Title: 000005879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -891.275275491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0555 3.2203 2.0281 4.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1247 -128.3580 -130.2477 -5.0430 -2.3180 -6.1445

JOB |

Energies

Energy Value Units
SCF Done: -891.275272784 Eh
Zero-point correction 0.452858 Eh
Thermal correction to Energy 0.472766 Eh
Thermal correction to Enthalpy 0.473710 Eh
Thermal correction to Gibbs Free Energy 0.406912 Eh
Sum of electronic and zero-point Energies -890.822415 Eh
Sum of electronic and thermal Energies -890.802507 Eh
Sum of electronic and thermal Enthalpies -890.801563 Eh
Sum of electronic and thermal Free Energies -890.868360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0393 3.2135 2.0630 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4625 -128.3041 -130.4035 -5.2118 -2.5949 -6.2166

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