GENERAL INFO

Title: 000196827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1341.88854121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0196 -3.3503 -0.7406 4.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6683 -186.0262 -165.1467 -24.5460 4.9646 -17.9765

JOB |

Energies

Energy Value Units
SCF Done: -1341.88844895 Eh
Zero-point correction 0.453371 Eh
Thermal correction to Energy 0.482953 Eh
Thermal correction to Enthalpy 0.483897 Eh
Thermal correction to Gibbs Free Energy 0.392443 Eh
Sum of electronic and zero-point Energies -1341.435078 Eh
Sum of electronic and thermal Energies -1341.405496 Eh
Sum of electronic and thermal Enthalpies -1341.404551 Eh
Sum of electronic and thermal Free Energies -1341.496006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0145 -4.0759 -0.4662 4.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8333 -199.3484 -164.7391 -14.5112 9.5739 -13.7559

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