GENERAL INFO

Title: 000146664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 O 8
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: -1452.63965094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8998 0.3804 -2.3661 2.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4652 -152.5956 -181.6197 8.9565 -2.6106 6.0853

JOB |

Energies

Energy Value Units
SCF Done: -1452.63961946 Eh
Zero-point correction 0.418515 Eh
Thermal correction to Energy 0.448802 Eh
Thermal correction to Enthalpy 0.449746 Eh
Thermal correction to Gibbs Free Energy 0.356372 Eh
Sum of electronic and zero-point Energies -1452.221104 Eh
Sum of electronic and thermal Energies -1452.190817 Eh
Sum of electronic and thermal Enthalpies -1452.189873 Eh
Sum of electronic and thermal Free Energies -1452.283247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7953 -0.8652 2.2735 2.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3767 -156.6831 -177.7991 -9.8998 1.3617 10.9423

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