GENERAL INFO

Title: 000245609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.362174697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 0.5569 0.1333 0.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7760 -115.1099 -129.8573 0.6194 -2.5059 3.7057

JOB |

Energies

Energy Value Units
SCF Done: -996.362165263 Eh
Zero-point correction 0.317240 Eh
Thermal correction to Energy 0.337808 Eh
Thermal correction to Enthalpy 0.338752 Eh
Thermal correction to Gibbs Free Energy 0.262523 Eh
Sum of electronic and zero-point Energies -996.044925 Eh
Sum of electronic and thermal Energies -996.024358 Eh
Sum of electronic and thermal Enthalpies -996.023413 Eh
Sum of electronic and thermal Free Energies -996.099642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 -0.5729 0.0022 0.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8160 -114.3361 -129.6932 0.0503 3.9941 -0.1351

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