GENERAL INFO

Title: 000258354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O6
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: -1223.93308496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6881 2.3545 0.9883 3.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5513 -132.9024 -146.8915 -1.8731 -4.1447 -5.3520

JOB |

Energies

Energy Value Units
SCF Done: -1223.93301580 Eh
Zero-point correction 0.360096 Eh
Thermal correction to Energy 0.383923 Eh
Thermal correction to Enthalpy 0.384867 Eh
Thermal correction to Gibbs Free Energy 0.302271 Eh
Sum of electronic and zero-point Energies -1223.572920 Eh
Sum of electronic and thermal Energies -1223.549093 Eh
Sum of electronic and thermal Enthalpies -1223.548149 Eh
Sum of electronic and thermal Free Energies -1223.630745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7932 2.3471 -0.8010 3.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2097 -133.7122 -145.9569 3.3259 -3.7654 6.4459

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