GENERAL INFO

Title: 000283377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180299
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: -1185.89100953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9114 4.2102 -2.7701 7.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8389 -133.6215 -151.4339 -5.5436 5.6643 -5.6069

JOB |

Energies

Energy Value Units
SCF Done: -1185.89091507 Eh
Zero-point correction 0.353165 Eh
Thermal correction to Energy 0.376708 Eh
Thermal correction to Enthalpy 0.377652 Eh
Thermal correction to Gibbs Free Energy 0.295418 Eh
Sum of electronic and zero-point Energies -1185.537751 Eh
Sum of electronic and thermal Energies -1185.514207 Eh
Sum of electronic and thermal Enthalpies -1185.513263 Eh
Sum of electronic and thermal Free Energies -1185.595497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6851 0.5135 1.0079 7.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0887 -117.4594 -152.9059 8.9953 -3.8931 2.0321

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