GENERAL INFO

Title: 000104860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 6
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: -1221.56661651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3779 0.7858 1.0955 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9883 -124.8945 -148.7792 18.4093 4.6234 5.8412

JOB |

Energies

Energy Value Units
SCF Done: -1221.56660915 Eh
Zero-point correction 0.316092 Eh
Thermal correction to Energy 0.337108 Eh
Thermal correction to Enthalpy 0.338052 Eh
Thermal correction to Gibbs Free Energy 0.267811 Eh
Sum of electronic and zero-point Energies -1221.250517 Eh
Sum of electronic and thermal Energies -1221.229501 Eh
Sum of electronic and thermal Enthalpies -1221.228557 Eh
Sum of electronic and thermal Free Energies -1221.298798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3973 0.7618 1.0698 2.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5978 -125.0859 -148.8524 19.0440 5.4451 5.8617

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