GENERAL INFO

Title: 000291198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O7
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: -1224.14671545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8373 2.4589 0.7182 3.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7623 -148.1940 -136.9866 13.0982 -2.9471 -0.6353

JOB |

Energies

Energy Value Units
SCF Done: -1224.14671430 Eh
Zero-point correction 0.370463 Eh
Thermal correction to Energy 0.396908 Eh
Thermal correction to Enthalpy 0.397852 Eh
Thermal correction to Gibbs Free Energy 0.312112 Eh
Sum of electronic and zero-point Energies -1223.776252 Eh
Sum of electronic and thermal Energies -1223.749807 Eh
Sum of electronic and thermal Enthalpies -1223.748862 Eh
Sum of electronic and thermal Free Energies -1223.834602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2677 -2.6491 1.5664 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0014 -151.4657 -137.8010 10.4702 1.3750 4.7661

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