GENERAL INFO

Title: 000165523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1450.55098353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1160 -1.0305 -4.5539 7.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4045 -177.9163 -169.8548 17.3351 13.2476 -6.4438

JOB |

Energies

Energy Value Units
SCF Done: -1450.55103089 Eh
Zero-point correction 0.392459 Eh
Thermal correction to Energy 0.420010 Eh
Thermal correction to Enthalpy 0.420954 Eh
Thermal correction to Gibbs Free Energy 0.334666 Eh
Sum of electronic and zero-point Energies -1450.158572 Eh
Sum of electronic and thermal Energies -1450.131021 Eh
Sum of electronic and thermal Enthalpies -1450.130076 Eh
Sum of electronic and thermal Free Energies -1450.216365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3162 -2.8989 -3.3010 7.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1927 -166.7794 -177.6324 0.9096 -23.1623 2.8988

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