GENERAL INFO

Title: 000184476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112650
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: -1222.70330184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8473 2.6166 1.0706 7.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6480 -157.8607 -144.7457 -16.2270 -4.1922 9.4707

JOB |

Energies

Energy Value Units
SCF Done: -1222.70327019 Eh
Zero-point correction 0.335006 Eh
Thermal correction to Energy 0.358382 Eh
Thermal correction to Enthalpy 0.359327 Eh
Thermal correction to Gibbs Free Energy 0.280781 Eh
Sum of electronic and zero-point Energies -1222.368264 Eh
Sum of electronic and thermal Energies -1222.344888 Eh
Sum of electronic and thermal Enthalpies -1222.343944 Eh
Sum of electronic and thermal Free Energies -1222.422489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8432 -2.7352 0.7536 7.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9454 -156.0760 -146.5252 -16.2515 2.9853 -10.6708

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