GENERAL INFO

Title: 000242318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O8
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: -1414.59601217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2867 -1.2620 -2.0490 2.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4379 -154.1340 -153.6709 9.4905 -5.5108 13.6103

JOB |

Energies

Energy Value Units
SCF Done: -1414.59596193 Eh
Zero-point correction 0.414105 Eh
Thermal correction to Energy 0.443722 Eh
Thermal correction to Enthalpy 0.444666 Eh
Thermal correction to Gibbs Free Energy 0.350018 Eh
Sum of electronic and zero-point Energies -1414.181857 Eh
Sum of electronic and thermal Energies -1414.152240 Eh
Sum of electronic and thermal Enthalpies -1414.151296 Eh
Sum of electronic and thermal Free Energies -1414.245944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5732 1.8932 -1.8806 2.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3532 -151.8106 -157.8185 13.8864 3.3188 -10.7515

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