GENERAL INFO

Title: 000134494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74401
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: -892.463480872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9449 2.7355 2.5524 3.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8946 -131.9096 -135.2576 -0.1256 -3.1196 -7.1045

JOB |

Energies

Energy Value Units
SCF Done: -892.463546785 Eh
Zero-point correction 0.475805 Eh
Thermal correction to Energy 0.496139 Eh
Thermal correction to Enthalpy 0.497084 Eh
Thermal correction to Gibbs Free Energy 0.429735 Eh
Sum of electronic and zero-point Energies -891.987742 Eh
Sum of electronic and thermal Energies -891.967407 Eh
Sum of electronic and thermal Enthalpies -891.966463 Eh
Sum of electronic and thermal Free Energies -892.033812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9300 2.7715 2.5189 3.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8399 -132.0999 -135.1078 -0.0998 -3.1272 -7.1436

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