GENERAL INFO

Title: 000236813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O
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: -776.881175231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1597 -0.4510 -2.8180 4.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4877 -118.5459 -116.2935 -1.3889 19.9096 -5.5579

JOB |

Energies

Energy Value Units
SCF Done: -776.881213121 Eh
Zero-point correction 0.413770 Eh
Thermal correction to Energy 0.435954 Eh
Thermal correction to Enthalpy 0.436899 Eh
Thermal correction to Gibbs Free Energy 0.358523 Eh
Sum of electronic and zero-point Energies -776.467443 Eh
Sum of electronic and thermal Energies -776.445259 Eh
Sum of electronic and thermal Enthalpies -776.444315 Eh
Sum of electronic and thermal Free Energies -776.522691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1666 -0.6701 -2.7660 4.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6162 -119.4332 -115.2632 0.1410 20.9262 -4.8213

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