GENERAL INFO

Title: 000100450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81646
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: -1339.49681416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0686 0.1418 -1.4836 1.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9128 -160.3939 -158.7364 -21.5079 -13.6341 9.7076

JOB |

Energies

Energy Value Units
SCF Done: -1339.49680168 Eh
Zero-point correction 0.407805 Eh
Thermal correction to Energy 0.437377 Eh
Thermal correction to Enthalpy 0.438322 Eh
Thermal correction to Gibbs Free Energy 0.345734 Eh
Sum of electronic and zero-point Energies -1339.088996 Eh
Sum of electronic and thermal Energies -1339.059424 Eh
Sum of electronic and thermal Enthalpies -1339.058480 Eh
Sum of electronic and thermal Free Energies -1339.151068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0560 -0.0731 -1.4976 1.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9288 -158.1364 -160.0899 -23.4945 11.7617 -9.8147

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