GENERAL INFO

Title: 000088546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56459
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: -1072.88522899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2058 0.2257 -2.6395 2.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1572 -120.6366 -138.6636 -19.1076 0.5733 -6.1643

JOB |

Energies

Energy Value Units
SCF Done: -1072.88519161 Eh
Zero-point correction 0.354782 Eh
Thermal correction to Energy 0.379292 Eh
Thermal correction to Enthalpy 0.380236 Eh
Thermal correction to Gibbs Free Energy 0.297820 Eh
Sum of electronic and zero-point Energies -1072.530410 Eh
Sum of electronic and thermal Energies -1072.505900 Eh
Sum of electronic and thermal Enthalpies -1072.504955 Eh
Sum of electronic and thermal Free Energies -1072.587372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1644 -0.1829 2.6455 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4046 -122.6621 -138.6999 18.1889 -0.8697 -5.9692

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