GENERAL INFO

Title: 000242316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O7
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: -1338.23697858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1559 -1.8379 0.2343 2.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5048 -173.7364 -154.6856 3.6740 3.9265 3.9867

JOB |

Energies

Energy Value Units
SCF Done: -1338.23702271 Eh
Zero-point correction 0.387112 Eh
Thermal correction to Energy 0.415541 Eh
Thermal correction to Enthalpy 0.416485 Eh
Thermal correction to Gibbs Free Energy 0.325021 Eh
Sum of electronic and zero-point Energies -1337.849911 Eh
Sum of electronic and thermal Energies -1337.821482 Eh
Sum of electronic and thermal Enthalpies -1337.820538 Eh
Sum of electronic and thermal Free Energies -1337.912001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0249 -1.9095 -0.5768 2.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8030 -174.8950 -154.5238 1.2878 -0.8424 -0.7384

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