GENERAL INFO

Title: 000227649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O
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: -774.510209703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8963 -2.2691 -0.2728 4.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5505 -108.5841 -115.4415 10.0788 0.7766 0.1581

JOB |

Energies

Energy Value Units
SCF Done: -774.510213185 Eh
Zero-point correction 0.371587 Eh
Thermal correction to Energy 0.390673 Eh
Thermal correction to Enthalpy 0.391617 Eh
Thermal correction to Gibbs Free Energy 0.325461 Eh
Sum of electronic and zero-point Energies -774.138626 Eh
Sum of electronic and thermal Energies -774.119541 Eh
Sum of electronic and thermal Enthalpies -774.118596 Eh
Sum of electronic and thermal Free Energies -774.184752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8669 2.3167 0.2920 4.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1358 -108.8755 -115.4315 -10.6110 -0.8853 0.2501

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