GENERAL INFO

Title: 000268096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O6
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: -917.063838219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0622 1.4723 2.3545 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4476 -115.7971 -101.0420 16.2937 -6.8143 -5.5470

JOB |

Energies

Energy Value Units
SCF Done: -917.063809693 Eh
Zero-point correction 0.268879 Eh
Thermal correction to Energy 0.286362 Eh
Thermal correction to Enthalpy 0.287306 Eh
Thermal correction to Gibbs Free Energy 0.223233 Eh
Sum of electronic and zero-point Energies -916.794931 Eh
Sum of electronic and thermal Energies -916.777448 Eh
Sum of electronic and thermal Enthalpies -916.776504 Eh
Sum of electronic and thermal Free Energies -916.840577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5132 1.3201 1.7332 4.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7870 -115.0880 -104.2689 17.6856 -7.4871 -2.8034

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