GENERAL INFO

Title: 000010599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.592493599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4249 -1.4894 -2.0096 3.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2425 -121.4317 -123.3279 -6.8196 3.0173 6.5560

JOB |

Energies

Energy Value Units
SCF Done: -923.592452946 Eh
Zero-point correction 0.355568 Eh
Thermal correction to Energy 0.376864 Eh
Thermal correction to Enthalpy 0.377809 Eh
Thermal correction to Gibbs Free Energy 0.304895 Eh
Sum of electronic and zero-point Energies -923.236885 Eh
Sum of electronic and thermal Energies -923.215589 Eh
Sum of electronic and thermal Enthalpies -923.214644 Eh
Sum of electronic and thermal Free Energies -923.287558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4430 -1.5839 1.9128 3.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6213 -120.8837 -124.1799 6.6545 3.2044 -6.3442

Report data Creative Commons License
This HTML file Creative Commons License