GENERAL INFO

Title: 000128725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 8
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: -1418.24271974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5823 3.0339 -4.6665 6.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7372 -181.7726 -179.7432 -15.2694 16.7593 -9.9035

JOB |

Energies

Energy Value Units
SCF Done: -1418.24267094 Eh
Zero-point correction 0.483916 Eh
Thermal correction to Energy 0.512928 Eh
Thermal correction to Enthalpy 0.513872 Eh
Thermal correction to Gibbs Free Energy 0.423112 Eh
Sum of electronic and zero-point Energies -1417.758755 Eh
Sum of electronic and thermal Energies -1417.729743 Eh
Sum of electronic and thermal Enthalpies -1417.728799 Eh
Sum of electronic and thermal Free Energies -1417.819559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4885 3.3190 -4.5415 6.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3169 -179.0288 -183.5526 -17.7456 14.1249 -9.2893

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