GENERAL INFO

Title: 000152838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1335.92457612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1582 2.8388 4.3806 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8849 -198.9709 -156.8484 -0.0746 -15.3958 3.0865

JOB |

Energies

Energy Value Units
SCF Done: -1335.92457495 Eh
Zero-point correction 0.342295 Eh
Thermal correction to Energy 0.368053 Eh
Thermal correction to Enthalpy 0.368998 Eh
Thermal correction to Gibbs Free Energy 0.287152 Eh
Sum of electronic and zero-point Energies -1335.582280 Eh
Sum of electronic and thermal Energies -1335.556522 Eh
Sum of electronic and thermal Enthalpies -1335.555577 Eh
Sum of electronic and thermal Free Energies -1335.637423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3229 -3.2195 4.0577 5.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4332 -197.3746 -157.6515 -5.2692 15.2647 -8.2374

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