GENERAL INFO

Title: 000164890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104080
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: -891.250695707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7599 -1.2329 -0.2683 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3839 -129.6667 -128.7046 5.7074 -16.1989 0.0394

JOB |

Energies

Energy Value Units
SCF Done: -891.250706557 Eh
Zero-point correction 0.452452 Eh
Thermal correction to Energy 0.472695 Eh
Thermal correction to Enthalpy 0.473639 Eh
Thermal correction to Gibbs Free Energy 0.406303 Eh
Sum of electronic and zero-point Energies -890.798254 Eh
Sum of electronic and thermal Energies -890.778011 Eh
Sum of electronic and thermal Enthalpies -890.777067 Eh
Sum of electronic and thermal Free Energies -890.844404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7682 1.2172 0.2551 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7473 -129.6603 -128.5126 -5.8482 16.1176 0.0945

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