GENERAL INFO

Title: 000262537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O7
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: -1339.39987060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6114 2.3327 0.5788 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3958 -156.8477 -164.5314 8.9636 -15.0709 6.4343

JOB |

Energies

Energy Value Units
SCF Done: -1339.39985427 Eh
Zero-point correction 0.407034 Eh
Thermal correction to Energy 0.437542 Eh
Thermal correction to Enthalpy 0.438486 Eh
Thermal correction to Gibbs Free Energy 0.342761 Eh
Sum of electronic and zero-point Energies -1338.992820 Eh
Sum of electronic and thermal Energies -1338.962312 Eh
Sum of electronic and thermal Enthalpies -1338.961368 Eh
Sum of electronic and thermal Free Energies -1339.057093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5232 2.3680 -0.5187 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7779 -156.2089 -163.9990 -10.9601 -16.5113 -5.8653

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