GENERAL INFO

Title: 000254740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157081
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: -1107.86576372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1407 -1.4132 -0.0061 3.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6934 -123.1787 -117.3545 3.8075 -4.1428 -1.7102

JOB |

Energies

Energy Value Units
SCF Done: -1107.86575878 Eh
Zero-point correction 0.321184 Eh
Thermal correction to Energy 0.346353 Eh
Thermal correction to Enthalpy 0.347297 Eh
Thermal correction to Gibbs Free Energy 0.260883 Eh
Sum of electronic and zero-point Energies -1107.544574 Eh
Sum of electronic and thermal Energies -1107.519406 Eh
Sum of electronic and thermal Enthalpies -1107.518462 Eh
Sum of electronic and thermal Free Energies -1107.604876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1267 1.0101 -1.0310 3.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0288 -118.3173 -122.4469 4.9949 -0.5829 2.6069

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