GENERAL INFO

Title: 000277838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O6
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: -918.291710798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4350 2.5236 -1.6454 3.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2452 -97.9082 -111.5796 5.1302 -8.0920 -6.7342

JOB |

Energies

Energy Value Units
SCF Done: -918.291710689 Eh
Zero-point correction 0.285770 Eh
Thermal correction to Energy 0.307392 Eh
Thermal correction to Enthalpy 0.308336 Eh
Thermal correction to Gibbs Free Energy 0.231961 Eh
Sum of electronic and zero-point Energies -918.005941 Eh
Sum of electronic and thermal Energies -917.984318 Eh
Sum of electronic and thermal Enthalpies -917.983374 Eh
Sum of electronic and thermal Free Energies -918.059750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1403 3.0361 -1.3778 3.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4183 -100.6045 -114.8812 2.2427 -5.5987 -1.1057

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