GENERAL INFO

Title: 000133997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 O 9
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: -1563.46244852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8300 6.4973 1.3830 8.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3984 -187.3328 -184.4318 -2.2513 -5.4849 3.4388

JOB |

Energies

Energy Value Units
SCF Done: -1563.46246327 Eh
Zero-point correction 0.386398 Eh
Thermal correction to Energy 0.416440 Eh
Thermal correction to Enthalpy 0.417384 Eh
Thermal correction to Gibbs Free Energy 0.324236 Eh
Sum of electronic and zero-point Energies -1563.076065 Eh
Sum of electronic and thermal Energies -1563.046024 Eh
Sum of electronic and thermal Enthalpies -1563.045079 Eh
Sum of electronic and thermal Free Energies -1563.138227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8327 -6.6394 -0.1271 8.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0494 -185.9064 -185.9212 3.4225 2.1700 3.3222

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