GENERAL INFO

Title: 000265207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166796
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: -1223.82730106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9605 -0.7063 -0.8819 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6065 -130.8227 -159.4705 -9.5244 -19.7532 -1.0981

JOB |

Energies

Energy Value Units
SCF Done: -1223.82720415 Eh
Zero-point correction 0.353727 Eh
Thermal correction to Energy 0.380549 Eh
Thermal correction to Enthalpy 0.381493 Eh
Thermal correction to Gibbs Free Energy 0.293137 Eh
Sum of electronic and zero-point Energies -1223.473477 Eh
Sum of electronic and thermal Energies -1223.446655 Eh
Sum of electronic and thermal Enthalpies -1223.445711 Eh
Sum of electronic and thermal Free Energies -1223.534067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9709 0.9062 0.6068 4.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5598 -132.2849 -157.1775 12.3850 20.1394 -5.7793

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