GENERAL INFO

Title: 000242317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146125
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: -1339.44954579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2493 2.4255 -2.6604 3.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1280 -163.2699 -155.4623 -15.7034 -0.9688 6.5979

JOB |

Energies

Energy Value Units
SCF Done: -1339.44954833 Eh
Zero-point correction 0.410676 Eh
Thermal correction to Energy 0.439390 Eh
Thermal correction to Enthalpy 0.440334 Eh
Thermal correction to Gibbs Free Energy 0.347216 Eh
Sum of electronic and zero-point Energies -1339.038872 Eh
Sum of electronic and thermal Energies -1339.010159 Eh
Sum of electronic and thermal Enthalpies -1339.009214 Eh
Sum of electronic and thermal Free Energies -1339.102332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3231 2.4048 -2.6437 3.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3182 -165.0338 -156.4139 -14.5470 -0.0790 5.5833

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