GENERAL INFO

Title: 000110354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 4
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: -998.648814786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5083 -2.0097 0.1718 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9349 -115.1424 -118.6341 2.5366 -2.4742 9.6858

JOB |

Energies

Energy Value Units
SCF Done: -998.648771652 Eh
Zero-point correction 0.357849 Eh
Thermal correction to Energy 0.381184 Eh
Thermal correction to Enthalpy 0.382128 Eh
Thermal correction to Gibbs Free Energy 0.300793 Eh
Sum of electronic and zero-point Energies -998.290922 Eh
Sum of electronic and thermal Energies -998.267588 Eh
Sum of electronic and thermal Enthalpies -998.266644 Eh
Sum of electronic and thermal Free Energies -998.347979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8626 -0.8920 1.1705 3.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8656 -108.1239 -126.4315 -1.7197 -4.5424 2.6470

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