GENERAL INFO

Title: 000289507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O6
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: -1264.36734472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9379 0.4146 2.5812 4.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9971 -151.9138 -164.7437 0.4574 -17.8355 11.0737

JOB |

Energies

Energy Value Units
SCF Done: -1264.36740967 Eh
Zero-point correction 0.407134 Eh
Thermal correction to Energy 0.434359 Eh
Thermal correction to Enthalpy 0.435303 Eh
Thermal correction to Gibbs Free Energy 0.349987 Eh
Sum of electronic and zero-point Energies -1263.960275 Eh
Sum of electronic and thermal Energies -1263.933051 Eh
Sum of electronic and thermal Enthalpies -1263.932107 Eh
Sum of electronic and thermal Free Energies -1264.017423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9967 -0.1035 -2.5193 4.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1410 -151.4430 -164.6340 1.0021 17.0724 12.5072

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