GENERAL INFO

Title: 000161468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1149.26520776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1998 1.2422 -2.1600 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4494 -134.0170 -147.6637 -7.3473 18.7257 -1.8012

JOB |

Energies

Energy Value Units
SCF Done: -1149.26514838 Eh
Zero-point correction 0.381045 Eh
Thermal correction to Energy 0.406122 Eh
Thermal correction to Enthalpy 0.407067 Eh
Thermal correction to Gibbs Free Energy 0.318658 Eh
Sum of electronic and zero-point Energies -1148.884103 Eh
Sum of electronic and thermal Energies -1148.859026 Eh
Sum of electronic and thermal Enthalpies -1148.858082 Eh
Sum of electronic and thermal Free Energies -1148.946491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2832 1.2251 2.0821 3.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7841 -133.1035 -147.6249 7.1455 18.4107 2.1294

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