GENERAL INFO

Title: 000241090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O6
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: -880.178640414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8177 -1.0694 -0.2179 3.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5592 -107.5064 -99.8959 8.2010 -3.3844 3.2480

JOB |

Energies

Energy Value Units
SCF Done: -880.178623302 Eh
Zero-point correction 0.281586 Eh
Thermal correction to Energy 0.301648 Eh
Thermal correction to Enthalpy 0.302592 Eh
Thermal correction to Gibbs Free Energy 0.229763 Eh
Sum of electronic and zero-point Energies -879.897037 Eh
Sum of electronic and thermal Energies -879.876975 Eh
Sum of electronic and thermal Enthalpies -879.876031 Eh
Sum of electronic and thermal Free Energies -879.948861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0025 2.8266 -0.3734 3.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0814 -105.1062 -99.2374 -11.1774 0.2770 -4.3709

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