GENERAL INFO

Title: 000088949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1072.79006507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -3.4405 0.1197 3.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2182 -128.2758 -135.2074 -0.6950 -20.3735 -0.2869

JOB |

Energies

Energy Value Units
SCF Done: -1072.79006416 Eh
Zero-point correction 0.349712 Eh
Thermal correction to Energy 0.374767 Eh
Thermal correction to Enthalpy 0.375711 Eh
Thermal correction to Gibbs Free Energy 0.292416 Eh
Sum of electronic and zero-point Energies -1072.440353 Eh
Sum of electronic and thermal Energies -1072.415297 Eh
Sum of electronic and thermal Enthalpies -1072.414353 Eh
Sum of electronic and thermal Free Energies -1072.497648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -3.4427 -0.0006 3.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6409 -130.9185 -134.7953 0.0682 -20.7211 -0.0171

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