GENERAL INFO

Title: 000242486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146006
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: -1185.80057718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2977 -2.4358 -1.3554 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7024 -153.9754 -136.5440 -4.3862 11.2832 2.5171

JOB |

Energies

Energy Value Units
SCF Done: -1185.80055555 Eh
Zero-point correction 0.350073 Eh
Thermal correction to Energy 0.375049 Eh
Thermal correction to Enthalpy 0.375994 Eh
Thermal correction to Gibbs Free Energy 0.292661 Eh
Sum of electronic and zero-point Energies -1185.450483 Eh
Sum of electronic and thermal Energies -1185.425506 Eh
Sum of electronic and thermal Enthalpies -1185.424562 Eh
Sum of electronic and thermal Free Energies -1185.507894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3874 2.5493 -1.1005 2.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7208 -153.7659 -137.2847 -1.5955 -11.7866 -4.3019

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