GENERAL INFO

Title: 000242522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O8
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: -1107.84635664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5369 -2.4491 1.0564 3.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6806 -114.2377 -121.2144 1.2699 -0.6684 12.8537

JOB |

Energies

Energy Value Units
SCF Done: -1107.84628327 Eh
Zero-point correction 0.322358 Eh
Thermal correction to Energy 0.346696 Eh
Thermal correction to Enthalpy 0.347640 Eh
Thermal correction to Gibbs Free Energy 0.264915 Eh
Sum of electronic and zero-point Energies -1107.523925 Eh
Sum of electronic and thermal Energies -1107.499587 Eh
Sum of electronic and thermal Enthalpies -1107.498643 Eh
Sum of electronic and thermal Free Energies -1107.581368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8518 -3.4729 -0.8735 3.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7471 -117.1902 -126.6654 -6.7066 2.3303 -8.2209

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