GENERAL INFO

Title: 000297462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.475562190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6677 0.3588 1.3926 3.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5681 -119.2903 -117.8732 -2.7729 9.8382 -2.2178

JOB |

Energies

Energy Value Units
SCF Done: -848.475338295 Eh
Zero-point correction 0.359103 Eh
Thermal correction to Energy 0.375438 Eh
Thermal correction to Enthalpy 0.376382 Eh
Thermal correction to Gibbs Free Energy 0.314521 Eh
Sum of electronic and zero-point Energies -848.116235 Eh
Sum of electronic and thermal Energies -848.099900 Eh
Sum of electronic and thermal Enthalpies -848.098956 Eh
Sum of electronic and thermal Free Energies -848.160817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6528 -1.3495 -0.5692 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6501 -117.4709 -119.7633 10.1795 -1.4792 -2.0904

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