GENERAL INFO

Title: 000254175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O5
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: -1071.44247931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4909 -0.8290 -0.2653 2.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7496 -152.6413 -115.1676 -3.5372 -3.6253 9.5082

JOB |

Energies

Energy Value Units
SCF Done: -1071.44231641 Eh
Zero-point correction 0.320062 Eh
Thermal correction to Energy 0.341727 Eh
Thermal correction to Enthalpy 0.342671 Eh
Thermal correction to Gibbs Free Energy 0.267552 Eh
Sum of electronic and zero-point Energies -1071.122254 Eh
Sum of electronic and thermal Energies -1071.100589 Eh
Sum of electronic and thermal Enthalpies -1071.099645 Eh
Sum of electronic and thermal Free Energies -1071.174764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4656 -0.8318 -0.4334 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8792 -126.7695 -141.0937 5.5238 0.4473 -19.6547

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