GENERAL INFO

Title: 000197600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 6
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: -1263.07274775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5485 2.0769 -2.3759 3.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8823 -156.1362 -162.4869 5.4087 -9.5156 2.0665

JOB |

Energies

Energy Value Units
SCF Done: -1263.07269634 Eh
Zero-point correction 0.386396 Eh
Thermal correction to Energy 0.411094 Eh
Thermal correction to Enthalpy 0.412038 Eh
Thermal correction to Gibbs Free Energy 0.331616 Eh
Sum of electronic and zero-point Energies -1262.686300 Eh
Sum of electronic and thermal Energies -1262.661603 Eh
Sum of electronic and thermal Enthalpies -1262.660659 Eh
Sum of electronic and thermal Free Energies -1262.741080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5210 -2.2612 -2.2081 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7606 -156.4685 -162.1704 5.6180 9.1925 -2.6161

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