GENERAL INFO

Title: 000298141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O6
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: -1302.33590176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1235 -1.3313 0.3596 1.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2262 -154.4180 -160.4736 6.1355 7.5839 -2.5343

JOB |

Energies

Energy Value Units
SCF Done: -1302.33591856 Eh
Zero-point correction 0.410293 Eh
Thermal correction to Energy 0.439636 Eh
Thermal correction to Enthalpy 0.440580 Eh
Thermal correction to Gibbs Free Energy 0.349234 Eh
Sum of electronic and zero-point Energies -1301.925626 Eh
Sum of electronic and thermal Energies -1301.896283 Eh
Sum of electronic and thermal Enthalpies -1301.895338 Eh
Sum of electronic and thermal Free Energies -1301.986685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1196 1.3233 0.3894 1.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9809 -154.7301 -160.5868 6.2109 -6.8713 2.7357

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