GENERAL INFO

Title: 000245365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148525
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: -918.281232405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5730 -0.3818 0.2256 3.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0289 -98.5717 -109.8158 -2.0360 1.7066 -2.3961

JOB |

Energies

Energy Value Units
SCF Done: -918.281254079 Eh
Zero-point correction 0.290457 Eh
Thermal correction to Energy 0.308433 Eh
Thermal correction to Enthalpy 0.309377 Eh
Thermal correction to Gibbs Free Energy 0.243258 Eh
Sum of electronic and zero-point Energies -917.990797 Eh
Sum of electronic and thermal Energies -917.972821 Eh
Sum of electronic and thermal Enthalpies -917.971877 Eh
Sum of electronic and thermal Free Energies -918.037996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5704 0.4124 -0.2117 3.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1922 -98.7404 -109.6575 2.0563 -1.4297 -2.8063

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