GENERAL INFO

Title: 000238787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O7
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: -1221.71815956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6909 -3.5917 6.9567 8.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5413 -145.2043 -139.2604 -5.3124 -1.4847 4.1778

JOB |

Energies

Energy Value Units
SCF Done: -1221.71808383 Eh
Zero-point correction 0.325026 Eh
Thermal correction to Energy 0.350697 Eh
Thermal correction to Enthalpy 0.351641 Eh
Thermal correction to Gibbs Free Energy 0.266144 Eh
Sum of electronic and zero-point Energies -1221.393058 Eh
Sum of electronic and thermal Energies -1221.367387 Eh
Sum of electronic and thermal Enthalpies -1221.366443 Eh
Sum of electronic and thermal Free Energies -1221.451940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0735 7.5800 0.9315 8.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0311 -144.9191 -140.5561 0.3513 1.5245 6.1283

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