GENERAL INFO

Title: 000079090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -1147.11072376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6928 2.2231 1.6624 3.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4648 -114.5363 -128.0282 -1.1107 0.8420 -2.0091

JOB |

Energies

Energy Value Units
SCF Done: -1147.11069080 Eh
Zero-point correction 0.349699 Eh
Thermal correction to Energy 0.376348 Eh
Thermal correction to Enthalpy 0.377292 Eh
Thermal correction to Gibbs Free Energy 0.288145 Eh
Sum of electronic and zero-point Energies -1146.760992 Eh
Sum of electronic and thermal Energies -1146.734343 Eh
Sum of electronic and thermal Enthalpies -1146.733398 Eh
Sum of electronic and thermal Free Energies -1146.822546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4065 -2.2642 -2.2978 3.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7249 -112.6271 -126.1569 0.9347 -5.0204 0.8893

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