GENERAL INFO

Title: 000234427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O6
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: -1148.89398366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0211 -1.8601 -0.3819 2.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2813 -135.9489 -132.2510 23.6125 3.0890 -3.5948

JOB |

Energies

Energy Value Units
SCF Done: -1148.89396996 Eh
Zero-point correction 0.364049 Eh
Thermal correction to Energy 0.390646 Eh
Thermal correction to Enthalpy 0.391590 Eh
Thermal correction to Gibbs Free Energy 0.305823 Eh
Sum of electronic and zero-point Energies -1148.529921 Eh
Sum of electronic and thermal Energies -1148.503324 Eh
Sum of electronic and thermal Enthalpies -1148.502380 Eh
Sum of electronic and thermal Free Energies -1148.588147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1378 1.7469 0.2604 2.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2322 -132.9306 -131.7037 -24.8902 -1.7267 -2.4724

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