GENERAL INFO

Title: 000174157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1714.02386604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6394 2.4376 -0.3297 8.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0655 -200.5633 -192.1569 23.4400 2.4405 -2.0365

JOB |

Energies

Energy Value Units
SCF Done: -1714.02386930 Eh
Zero-point correction 0.411082 Eh
Thermal correction to Energy 0.442370 Eh
Thermal correction to Enthalpy 0.443314 Eh
Thermal correction to Gibbs Free Energy 0.348907 Eh
Sum of electronic and zero-point Energies -1713.612788 Eh
Sum of electronic and thermal Energies -1713.581499 Eh
Sum of electronic and thermal Enthalpies -1713.580555 Eh
Sum of electronic and thermal Free Energies -1713.674962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7439 -2.0862 -0.3016 8.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4634 -198.2431 -192.2880 24.4734 -3.4097 1.9361

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