GENERAL INFO

Title: 000250309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O6
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: -1146.57209423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4461 -2.4401 -1.0637 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0415 -142.2948 -130.9115 -2.9234 0.2236 -5.5528

JOB |

Energies

Energy Value Units
SCF Done: -1146.57204490 Eh
Zero-point correction 0.320432 Eh
Thermal correction to Energy 0.344815 Eh
Thermal correction to Enthalpy 0.345759 Eh
Thermal correction to Gibbs Free Energy 0.264165 Eh
Sum of electronic and zero-point Energies -1146.251613 Eh
Sum of electronic and thermal Energies -1146.227230 Eh
Sum of electronic and thermal Enthalpies -1146.226286 Eh
Sum of electronic and thermal Free Energies -1146.307880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4402 -1.9893 1.7696 2.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9435 -136.7109 -136.1162 -0.6203 2.5390 7.7765

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