GENERAL INFO

Title: 000159529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 6
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: -1185.84880810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6173 1.9844 6.6416 8.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5497 -132.1980 -151.8832 -9.2070 -5.5285 -1.5156

JOB |

Energies

Energy Value Units
SCF Done: -1185.84881698 Eh
Zero-point correction 0.355977 Eh
Thermal correction to Energy 0.377472 Eh
Thermal correction to Enthalpy 0.378416 Eh
Thermal correction to Gibbs Free Energy 0.305228 Eh
Sum of electronic and zero-point Energies -1185.492839 Eh
Sum of electronic and thermal Energies -1185.471345 Eh
Sum of electronic and thermal Enthalpies -1185.470401 Eh
Sum of electronic and thermal Free Energies -1185.543589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6641 1.9303 -6.6248 8.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3670 -132.2479 -151.4738 9.4467 -5.2053 0.9691

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