GENERAL INFO

Title: 000106213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1711.61426970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 -0.0085 -7.2002 7.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9116 -158.2964 -200.4288 -0.0910 -0.0275 0.1171

JOB |

Energies

Energy Value Units
SCF Done: -1711.61429215 Eh
Zero-point correction 0.356696 Eh
Thermal correction to Energy 0.391455 Eh
Thermal correction to Enthalpy 0.392399 Eh
Thermal correction to Gibbs Free Energy 0.283317 Eh
Sum of electronic and zero-point Energies -1711.257596 Eh
Sum of electronic and thermal Energies -1711.222837 Eh
Sum of electronic and thermal Enthalpies -1711.221893 Eh
Sum of electronic and thermal Free Energies -1711.330976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0274 0.0110 7.2003 7.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3124 -158.8902 -202.1279 0.1393 -0.0374 -0.0255

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