GENERAL INFO

Title: 000156777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1222.71686125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7764 -3.9965 -1.7542 4.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4452 -142.5802 -147.1529 21.4992 12.8684 7.3882

JOB |

Energies

Energy Value Units
SCF Done: -1222.71687686 Eh
Zero-point correction 0.334757 Eh
Thermal correction to Energy 0.358209 Eh
Thermal correction to Enthalpy 0.359154 Eh
Thermal correction to Gibbs Free Energy 0.282041 Eh
Sum of electronic and zero-point Energies -1222.382120 Eh
Sum of electronic and thermal Energies -1222.358667 Eh
Sum of electronic and thermal Enthalpies -1222.357723 Eh
Sum of electronic and thermal Free Energies -1222.434836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7096 -4.3128 0.8266 4.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7780 -139.8101 -150.4325 -23.9457 6.7403 -5.2891

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