GENERAL INFO

Title: 000278638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O
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: -773.272536941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6590 0.0391 -1.0382 1.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0945 -110.2360 -112.4981 -2.2120 1.7753 5.2723

JOB |

Energies

Energy Value Units
SCF Done: -773.272580264 Eh
Zero-point correction 0.347862 Eh
Thermal correction to Energy 0.366380 Eh
Thermal correction to Enthalpy 0.367324 Eh
Thermal correction to Gibbs Free Energy 0.300715 Eh
Sum of electronic and zero-point Energies -772.924719 Eh
Sum of electronic and thermal Energies -772.906200 Eh
Sum of electronic and thermal Enthalpies -772.905256 Eh
Sum of electronic and thermal Free Energies -772.971865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6504 0.2066 -1.0317 1.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1277 -110.6247 -112.4409 -1.5491 1.3947 5.3207

Report data Creative Commons License
This HTML file Creative Commons License