GENERAL INFO

Title: 000238813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O6
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: -1071.74033282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2169 0.3603 1.1833 1.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0860 -121.3729 -132.7573 5.8229 18.3856 -4.1736

JOB |

Energies

Energy Value Units
SCF Done: -1071.74030683 Eh
Zero-point correction 0.331108 Eh
Thermal correction to Energy 0.355521 Eh
Thermal correction to Enthalpy 0.356466 Eh
Thermal correction to Gibbs Free Energy 0.270086 Eh
Sum of electronic and zero-point Energies -1071.409199 Eh
Sum of electronic and thermal Energies -1071.384785 Eh
Sum of electronic and thermal Enthalpies -1071.383841 Eh
Sum of electronic and thermal Free Energies -1071.470221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2892 -0.4708 -1.0629 1.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0705 -120.7778 -130.4421 -11.8833 -16.7275 -4.1322

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