GENERAL INFO

Title: 000235423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O6
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: -1185.79637087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3885 -1.5472 -0.5176 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5223 -146.0798 -139.2160 3.3437 -9.6423 6.8074

JOB |

Energies

Energy Value Units
SCF Done: -1185.79637551 Eh
Zero-point correction 0.350459 Eh
Thermal correction to Energy 0.375329 Eh
Thermal correction to Enthalpy 0.376273 Eh
Thermal correction to Gibbs Free Energy 0.291757 Eh
Sum of electronic and zero-point Energies -1185.445916 Eh
Sum of electronic and thermal Energies -1185.421047 Eh
Sum of electronic and thermal Enthalpies -1185.420103 Eh
Sum of electronic and thermal Free Energies -1185.504619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9092 1.4700 -1.8754 3.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6015 -140.4401 -145.8123 4.1427 7.8008 -6.3412

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