GENERAL INFO

Title: 000270565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O
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: -770.922306727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7372 2.3575 -1.1779 4.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9844 -105.7033 -112.6929 -11.3307 4.9766 -6.1647

JOB |

Energies

Energy Value Units
SCF Done: -770.922303866 Eh
Zero-point correction 0.304646 Eh
Thermal correction to Energy 0.321826 Eh
Thermal correction to Enthalpy 0.322770 Eh
Thermal correction to Gibbs Free Energy 0.259051 Eh
Sum of electronic and zero-point Energies -770.617658 Eh
Sum of electronic and thermal Energies -770.600478 Eh
Sum of electronic and thermal Enthalpies -770.599534 Eh
Sum of electronic and thermal Free Energies -770.663252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7655 2.2507 -1.2908 4.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9177 -105.9860 -112.5196 -11.2238 5.1316 -6.1682

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