GENERAL INFO

Title: 000287646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184705
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: -918.337282433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 2.2809 -0.0465 2.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5371 -102.9626 -106.0165 -0.8001 5.3791 -1.9763

JOB |

Energies

Energy Value Units
SCF Done: -918.337234897 Eh
Zero-point correction 0.290441 Eh
Thermal correction to Energy 0.309602 Eh
Thermal correction to Enthalpy 0.310546 Eh
Thermal correction to Gibbs Free Energy 0.241025 Eh
Sum of electronic and zero-point Energies -918.046793 Eh
Sum of electronic and thermal Energies -918.027633 Eh
Sum of electronic and thermal Enthalpies -918.026689 Eh
Sum of electronic and thermal Free Energies -918.096210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5176 2.2648 0.3175 2.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8446 -102.1339 -107.1921 -1.7443 5.5299 -1.3521

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