GENERAL INFO

Title: 000099903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63214
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: -1337.15548321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4365 -0.7684 -0.8864 5.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0139 -162.5117 -166.3071 6.4726 -11.8008 6.6289

JOB |

Energies

Energy Value Units
SCF Done: -1337.15547272 Eh
Zero-point correction 0.368188 Eh
Thermal correction to Energy 0.393161 Eh
Thermal correction to Enthalpy 0.394105 Eh
Thermal correction to Gibbs Free Energy 0.315090 Eh
Sum of electronic and zero-point Energies -1336.787285 Eh
Sum of electronic and thermal Energies -1336.762312 Eh
Sum of electronic and thermal Enthalpies -1336.761368 Eh
Sum of electronic and thermal Free Energies -1336.840383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4532 -0.7665 0.7795 5.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5629 -162.3872 -166.1302 -5.9591 -12.9121 -6.4489

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