GENERAL INFO

Title: 000005536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2697
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: -1072.88541410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1671 0.8656 1.7369 4.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7978 -113.2876 -131.8742 -17.2712 0.2045 1.3043

JOB |

Energies

Energy Value Units
SCF Done: -1072.88541973 Eh
Zero-point correction 0.354559 Eh
Thermal correction to Energy 0.379185 Eh
Thermal correction to Enthalpy 0.380129 Eh
Thermal correction to Gibbs Free Energy 0.296978 Eh
Sum of electronic and zero-point Energies -1072.530861 Eh
Sum of electronic and thermal Energies -1072.506235 Eh
Sum of electronic and thermal Enthalpies -1072.505290 Eh
Sum of electronic and thermal Free Energies -1072.588442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3997 0.0389 1.3301 4.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0768 -121.0064 -132.3334 -17.4449 4.0038 -0.9766

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