GENERAL INFO

Title: 000192490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 7
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: -1337.11375487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4264 -0.2777 -0.6888 2.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5347 -153.2447 -156.4933 9.2612 -12.6008 -3.7765

JOB |

Energies

Energy Value Units
SCF Done: -1337.11370525 Eh
Zero-point correction 0.364035 Eh
Thermal correction to Energy 0.390285 Eh
Thermal correction to Enthalpy 0.391229 Eh
Thermal correction to Gibbs Free Energy 0.308322 Eh
Sum of electronic and zero-point Energies -1336.749670 Eh
Sum of electronic and thermal Energies -1336.723420 Eh
Sum of electronic and thermal Enthalpies -1336.722476 Eh
Sum of electronic and thermal Free Energies -1336.805384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3545 -0.1445 0.9322 2.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7991 -153.6930 -158.4749 -17.3285 -0.6309 0.2275

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