GENERAL INFO

Title: 000254561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157234
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: -1185.85158766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1714 -1.4209 -0.9681 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1400 -131.9554 -153.4928 2.7437 0.0392 -4.5729

JOB |

Energies

Energy Value Units
SCF Done: -1185.85155744 Eh
Zero-point correction 0.349429 Eh
Thermal correction to Energy 0.374353 Eh
Thermal correction to Enthalpy 0.375297 Eh
Thermal correction to Gibbs Free Energy 0.291171 Eh
Sum of electronic and zero-point Energies -1185.502129 Eh
Sum of electronic and thermal Energies -1185.477204 Eh
Sum of electronic and thermal Enthalpies -1185.476260 Eh
Sum of electronic and thermal Free Energies -1185.560386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1209 -1.7038 0.2666 1.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3828 -139.7859 -145.5518 -1.1072 -3.6829 11.3821

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