GENERAL INFO

Title: 000147204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78251
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: -1339.42340788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0488 1.7535 0.6179 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2567 -158.8192 -154.6020 0.0753 6.3635 -4.7431

JOB |

Energies

Energy Value Units
SCF Done: -1339.42318315 Eh
Zero-point correction 0.410647 Eh
Thermal correction to Energy 0.438958 Eh
Thermal correction to Enthalpy 0.439902 Eh
Thermal correction to Gibbs Free Energy 0.350144 Eh
Sum of electronic and zero-point Energies -1339.012537 Eh
Sum of electronic and thermal Energies -1338.984226 Eh
Sum of electronic and thermal Enthalpies -1338.983281 Eh
Sum of electronic and thermal Free Energies -1339.073039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0434 -1.7394 0.6735 2.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7601 -157.5451 -156.2958 -0.4633 -6.0053 4.8882

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