GENERAL INFO

Title: 000254633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O6
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: -1267.92404588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0169 3.0483 -2.6120 4.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8092 -150.2369 -167.4541 5.2172 18.2405 4.8071

JOB |

Energies

Energy Value Units
SCF Done: -1267.92394760 Eh
Zero-point correction 0.476690 Eh
Thermal correction to Energy 0.503346 Eh
Thermal correction to Enthalpy 0.504291 Eh
Thermal correction to Gibbs Free Energy 0.422406 Eh
Sum of electronic and zero-point Energies -1267.447257 Eh
Sum of electronic and thermal Energies -1267.420601 Eh
Sum of electronic and thermal Enthalpies -1267.419657 Eh
Sum of electronic and thermal Free Energies -1267.501542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8867 3.1580 2.5790 4.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1137 -149.9273 -167.6645 -1.8498 18.8230 -5.6814

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