GENERAL INFO

Title: 000156147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 6
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: -1264.33254471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1198 2.5667 -3.9314 5.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4790 -147.3814 -175.1215 -10.0819 8.7564 7.8523

JOB |

Energies

Energy Value Units
SCF Done: -1264.33254254 Eh
Zero-point correction 0.405354 Eh
Thermal correction to Energy 0.432185 Eh
Thermal correction to Enthalpy 0.433130 Eh
Thermal correction to Gibbs Free Energy 0.347493 Eh
Sum of electronic and zero-point Energies -1263.927189 Eh
Sum of electronic and thermal Energies -1263.900357 Eh
Sum of electronic and thermal Enthalpies -1263.899413 Eh
Sum of electronic and thermal Free Energies -1263.985049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4803 3.1851 3.2005 5.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0473 -150.7826 -169.6347 14.6808 6.6789 -9.8966

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