GENERAL INFO

Title: 000154676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 7
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: -1305.07133541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0974 -0.5424 -4.6582 4.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4255 -159.4455 -171.6919 -33.0277 -2.0285 -6.6182

JOB |

Energies

Energy Value Units
SCF Done: -1305.07132734 Eh
Zero-point correction 0.471522 Eh
Thermal correction to Energy 0.501275 Eh
Thermal correction to Enthalpy 0.502219 Eh
Thermal correction to Gibbs Free Energy 0.407814 Eh
Sum of electronic and zero-point Energies -1304.599805 Eh
Sum of electronic and thermal Energies -1304.570052 Eh
Sum of electronic and thermal Enthalpies -1304.569108 Eh
Sum of electronic and thermal Free Energies -1304.663514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0381 0.6040 -4.6642 4.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6221 -154.2632 -171.2198 -33.7574 2.7925 6.3914

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