GENERAL INFO

Title: 000281677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191819
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: -1148.92450033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 1.4412 5.6546 5.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7469 -144.1170 -142.2590 -9.0272 9.2501 -5.6647

JOB |

Energies

Energy Value Units
SCF Done: -1148.92452588 Eh
Zero-point correction 0.365097 Eh
Thermal correction to Energy 0.391458 Eh
Thermal correction to Enthalpy 0.392402 Eh
Thermal correction to Gibbs Free Energy 0.307030 Eh
Sum of electronic and zero-point Energies -1148.559429 Eh
Sum of electronic and thermal Energies -1148.533068 Eh
Sum of electronic and thermal Enthalpies -1148.532123 Eh
Sum of electronic and thermal Free Energies -1148.617496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7958 -1.1833 -5.7093 5.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7105 -141.8544 -141.9976 10.9091 -9.0345 -6.2195

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