GENERAL INFO

Title: 000115310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1338.49872020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7771 1.7002 -4.1417 4.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8478 -162.2115 -155.0468 -18.3080 0.1717 -5.4512

JOB |

Energies

Energy Value Units
SCF Done: -1338.49865533 Eh
Zero-point correction 0.402407 Eh
Thermal correction to Energy 0.429252 Eh
Thermal correction to Enthalpy 0.430196 Eh
Thermal correction to Gibbs Free Energy 0.341188 Eh
Sum of electronic and zero-point Energies -1338.096248 Eh
Sum of electronic and thermal Energies -1338.069404 Eh
Sum of electronic and thermal Enthalpies -1338.068460 Eh
Sum of electronic and thermal Free Energies -1338.157467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9127 1.6802 4.1218 4.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0248 -155.2963 -154.7392 14.7290 2.5524 3.4478

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