GENERAL INFO

Title: 000094672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 7
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: -1297.80256532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4409 0.7098 1.7699 3.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8465 -148.8882 -156.5556 8.2272 -0.7940 1.7755

JOB |

Energies

Energy Value Units
SCF Done: -1297.80265916 Eh
Zero-point correction 0.343881 Eh
Thermal correction to Energy 0.366243 Eh
Thermal correction to Enthalpy 0.367187 Eh
Thermal correction to Gibbs Free Energy 0.289687 Eh
Sum of electronic and zero-point Energies -1297.458778 Eh
Sum of electronic and thermal Energies -1297.436416 Eh
Sum of electronic and thermal Enthalpies -1297.435472 Eh
Sum of electronic and thermal Free Energies -1297.512972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4422 0.1065 1.9034 3.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7886 -150.7404 -155.0344 8.2150 1.6677 3.8571

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