GENERAL INFO

Title: 000205813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O4
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: -998.759426520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 0.0284 -0.4927 0.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5314 -139.9147 -129.6699 9.6903 0.6258 -0.4122

JOB |

Energies

Energy Value Units
SCF Done: -998.759391741 Eh
Zero-point correction 0.364232 Eh
Thermal correction to Energy 0.384954 Eh
Thermal correction to Enthalpy 0.385898 Eh
Thermal correction to Gibbs Free Energy 0.310930 Eh
Sum of electronic and zero-point Energies -998.395159 Eh
Sum of electronic and thermal Energies -998.374438 Eh
Sum of electronic and thermal Enthalpies -998.373494 Eh
Sum of electronic and thermal Free Energies -998.448462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -0.0024 0.4935 0.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2276 -139.2344 -129.5706 -11.1968 -0.0743 0.1206

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