GENERAL INFO

Title: 000110678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1266.70708255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -1.1411 0.0003 1.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2848 -154.1832 -153.0297 -0.0665 -61.5150 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -1266.70704667 Eh
Zero-point correction 0.450888 Eh
Thermal correction to Energy 0.479576 Eh
Thermal correction to Enthalpy 0.480520 Eh
Thermal correction to Gibbs Free Energy 0.387838 Eh
Sum of electronic and zero-point Energies -1266.256159 Eh
Sum of electronic and thermal Energies -1266.227471 Eh
Sum of electronic and thermal Enthalpies -1266.226527 Eh
Sum of electronic and thermal Free Energies -1266.319209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -1.1408 0.0023 1.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8006 -154.3181 -156.5127 -0.0993 -60.0184 0.0301

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