GENERAL INFO

Title: 000283765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178046
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: -848.423599470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9873 -2.0090 -0.6323 2.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4226 -104.0904 -124.1794 -1.5648 -5.3303 3.5390

JOB |

Energies

Energy Value Units
SCF Done: -848.423591218 Eh
Zero-point correction 0.351242 Eh
Thermal correction to Energy 0.370057 Eh
Thermal correction to Enthalpy 0.371001 Eh
Thermal correction to Gibbs Free Energy 0.304380 Eh
Sum of electronic and zero-point Energies -848.072350 Eh
Sum of electronic and thermal Energies -848.053534 Eh
Sum of electronic and thermal Enthalpies -848.052590 Eh
Sum of electronic and thermal Free Energies -848.119212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0580 -1.9904 -0.4332 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1798 -104.0997 -123.8879 -1.6155 -5.5869 2.7795

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