GENERAL INFO

Title: 000183913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1339.50666204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6490 0.9279 7.8146 8.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0561 -160.5166 -164.6355 -6.4274 11.6898 -7.1813

JOB |

Energies

Energy Value Units
SCF Done: -1339.50664349 Eh
Zero-point correction 0.409782 Eh
Thermal correction to Energy 0.436785 Eh
Thermal correction to Enthalpy 0.437729 Eh
Thermal correction to Gibbs Free Energy 0.351807 Eh
Sum of electronic and zero-point Energies -1339.096861 Eh
Sum of electronic and thermal Energies -1339.069859 Eh
Sum of electronic and thermal Enthalpies -1339.068915 Eh
Sum of electronic and thermal Free Energies -1339.154837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4898 -0.2366 -8.0224 8.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5553 -166.5339 -172.6192 -1.9427 -11.3235 4.1995

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