GENERAL INFO

Title: 000168715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103062
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: -1297.83478608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0214 2.4254 -1.8049 5.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9994 -154.3735 -157.5162 7.1705 -6.3742 4.4165

JOB |

Energies

Energy Value Units
SCF Done: -1297.83477900 Eh
Zero-point correction 0.342980 Eh
Thermal correction to Energy 0.365945 Eh
Thermal correction to Enthalpy 0.366889 Eh
Thermal correction to Gibbs Free Energy 0.290173 Eh
Sum of electronic and zero-point Energies -1297.491799 Eh
Sum of electronic and thermal Energies -1297.468834 Eh
Sum of electronic and thermal Enthalpies -1297.467890 Eh
Sum of electronic and thermal Free Energies -1297.544606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2267 1.7317 2.0091 5.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0328 -152.3606 -158.4825 -4.3267 -7.6569 -3.3916

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