GENERAL INFO

Title: 000245510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152408
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: -848.423872122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2712 -0.2396 3.0179 3.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8348 -120.9710 -111.3518 -2.6878 1.7993 9.2872

JOB |

Energies

Energy Value Units
SCF Done: -848.423876989 Eh
Zero-point correction 0.351579 Eh
Thermal correction to Energy 0.371765 Eh
Thermal correction to Enthalpy 0.372709 Eh
Thermal correction to Gibbs Free Energy 0.301067 Eh
Sum of electronic and zero-point Energies -848.072297 Eh
Sum of electronic and thermal Energies -848.052112 Eh
Sum of electronic and thermal Enthalpies -848.051168 Eh
Sum of electronic and thermal Free Energies -848.122810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5392 0.2525 2.9804 3.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2741 -121.5023 -111.4281 -1.5391 -1.6513 -9.7533

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