GENERAL INFO

Title: 000213871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO10
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: -1276.49718632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3268 -3.5182 -1.2917 5.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2098 -145.2613 -135.2674 14.6542 -7.1311 -0.8661

JOB |

Energies

Energy Value Units
SCF Done: -1276.49707720 Eh
Zero-point correction 0.369515 Eh
Thermal correction to Energy 0.393513 Eh
Thermal correction to Enthalpy 0.394457 Eh
Thermal correction to Gibbs Free Energy 0.316987 Eh
Sum of electronic and zero-point Energies -1276.127563 Eh
Sum of electronic and thermal Energies -1276.103564 Eh
Sum of electronic and thermal Enthalpies -1276.102620 Eh
Sum of electronic and thermal Free Energies -1276.180090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4737 3.3438 -1.3664 5.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0933 -143.7907 -135.3036 14.1876 6.9023 1.2455

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