GENERAL INFO

Title: 000178640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1487.41081224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9516 -1.2711 -1.4855 9.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5584 -191.0010 -173.7131 -3.1877 -16.9475 -7.1292

JOB |

Energies

Energy Value Units
SCF Done: -1487.41081093 Eh
Zero-point correction 0.376955 Eh
Thermal correction to Energy 0.404262 Eh
Thermal correction to Enthalpy 0.405206 Eh
Thermal correction to Gibbs Free Energy 0.320122 Eh
Sum of electronic and zero-point Energies -1487.033856 Eh
Sum of electronic and thermal Energies -1487.006549 Eh
Sum of electronic and thermal Enthalpies -1487.005605 Eh
Sum of electronic and thermal Free Energies -1487.090688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9282 1.1917 -1.6800 9.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3682 -191.5058 -172.5944 -2.9007 17.2942 6.7014

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