GENERAL INFO

Title: 000185246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 2
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: -848.436365426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3493 0.9673 -1.2276 1.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6884 -114.3334 -119.7047 -1.0733 -3.1785 3.2071

JOB |

Energies

Energy Value Units
SCF Done: -848.436323842 Eh
Zero-point correction 0.358512 Eh
Thermal correction to Energy 0.375357 Eh
Thermal correction to Enthalpy 0.376302 Eh
Thermal correction to Gibbs Free Energy 0.312144 Eh
Sum of electronic and zero-point Energies -848.077812 Eh
Sum of electronic and thermal Energies -848.060966 Eh
Sum of electronic and thermal Enthalpies -848.060022 Eh
Sum of electronic and thermal Free Energies -848.124180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2699 0.0796 1.5758 1.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2990 -114.1284 -120.3438 2.6361 2.1397 -2.4291

Report data Creative Commons License
This HTML file Creative Commons License