GENERAL INFO

Title: 000157953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1188.26733682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5916 2.3040 -0.8519 3.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2985 -140.2924 -149.5395 26.2822 -3.9068 -8.6066

JOB |

Energies

Energy Value Units
SCF Done: -1188.26730364 Eh
Zero-point correction 0.393790 Eh
Thermal correction to Energy 0.420026 Eh
Thermal correction to Enthalpy 0.420971 Eh
Thermal correction to Gibbs Free Energy 0.335238 Eh
Sum of electronic and zero-point Energies -1187.873514 Eh
Sum of electronic and thermal Energies -1187.847277 Eh
Sum of electronic and thermal Enthalpies -1187.846333 Eh
Sum of electronic and thermal Free Energies -1187.932066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7686 -2.2185 0.4019 3.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6390 -134.3761 -151.6673 -23.9335 -1.1094 -8.4225

Report data Creative Commons License
This HTML file Creative Commons License