GENERAL INFO

Title: 000223039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132159
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: -1071.70342423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5721 -1.0928 -0.6869 2.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0672 -121.3208 -131.2565 -3.1321 1.1670 9.3584

JOB |

Energies

Energy Value Units
SCF Done: -1071.70342420 Eh
Zero-point correction 0.334610 Eh
Thermal correction to Energy 0.357436 Eh
Thermal correction to Enthalpy 0.358381 Eh
Thermal correction to Gibbs Free Energy 0.277415 Eh
Sum of electronic and zero-point Energies -1071.368814 Eh
Sum of electronic and thermal Energies -1071.345988 Eh
Sum of electronic and thermal Enthalpies -1071.345044 Eh
Sum of electronic and thermal Free Energies -1071.426010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7789 0.7136 -0.2291 2.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6280 -117.1810 -134.2706 -4.6503 0.0983 -7.3601

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