GENERAL INFO

Title: 000146415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78768
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: -1264.33106755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6731 -2.6054 -0.4188 2.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9641 -164.1112 -167.8018 -4.5027 -9.7657 0.6269

JOB |

Energies

Energy Value Units
SCF Done: -1264.33103808 Eh
Zero-point correction 0.405696 Eh
Thermal correction to Energy 0.432458 Eh
Thermal correction to Enthalpy 0.433403 Eh
Thermal correction to Gibbs Free Energy 0.347948 Eh
Sum of electronic and zero-point Energies -1263.925342 Eh
Sum of electronic and thermal Energies -1263.898580 Eh
Sum of electronic and thermal Enthalpies -1263.897635 Eh
Sum of electronic and thermal Free Energies -1263.983090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7315 2.5981 0.3641 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6286 -164.5277 -167.0580 4.3489 9.9613 0.9588

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