GENERAL INFO

Title: 000244740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O6
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: -1072.90609198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7671 -0.9882 2.2396 2.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1124 -129.2497 -121.3652 4.7494 2.9287 0.3347

JOB |

Energies

Energy Value Units
SCF Done: -1072.90613912 Eh
Zero-point correction 0.356080 Eh
Thermal correction to Energy 0.380058 Eh
Thermal correction to Enthalpy 0.381002 Eh
Thermal correction to Gibbs Free Energy 0.298588 Eh
Sum of electronic and zero-point Energies -1072.550059 Eh
Sum of electronic and thermal Energies -1072.526081 Eh
Sum of electronic and thermal Enthalpies -1072.525137 Eh
Sum of electronic and thermal Free Energies -1072.607552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8387 -2.4000 0.3425 2.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8364 -121.3588 -127.9676 1.3370 5.4319 2.8120

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