GENERAL INFO

Title: 000190091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1146.89534550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4522 -0.2093 4.6057 4.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5280 -121.5540 -144.6046 10.6700 -3.6352 2.8805

JOB |

Energies

Energy Value Units
SCF Done: -1146.89540141 Eh
Zero-point correction 0.339107 Eh
Thermal correction to Energy 0.362526 Eh
Thermal correction to Enthalpy 0.363470 Eh
Thermal correction to Gibbs Free Energy 0.285247 Eh
Sum of electronic and zero-point Energies -1146.556295 Eh
Sum of electronic and thermal Energies -1146.532876 Eh
Sum of electronic and thermal Enthalpies -1146.531931 Eh
Sum of electronic and thermal Free Energies -1146.610154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1064 -0.4748 -4.6065 4.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8600 -123.1425 -144.1038 -11.6237 -4.7510 -3.3733

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