GENERAL INFO

Title: 000124258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 12
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: -1712.83504180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1023 -0.6250 0.6510 3.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4025 -200.8902 -178.1223 -20.7422 -20.9365 9.4937

JOB |

Energies

Energy Value Units
SCF Done: -1712.83488731 Eh
Zero-point correction 0.387561 Eh
Thermal correction to Energy 0.418600 Eh
Thermal correction to Enthalpy 0.419544 Eh
Thermal correction to Gibbs Free Energy 0.322262 Eh
Sum of electronic and zero-point Energies -1712.447326 Eh
Sum of electronic and thermal Energies -1712.416287 Eh
Sum of electronic and thermal Enthalpies -1712.415343 Eh
Sum of electronic and thermal Free Energies -1712.512625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1663 -0.3009 -0.5701 3.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2398 -191.3486 -188.6360 27.5978 -13.8843 -12.7599

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