GENERAL INFO

Title: 000256215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO6
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: -974.748248781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2505 -0.0035 0.0106 1.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5382 -105.1572 -124.8380 -9.6137 -3.8027 -0.2454

JOB |

Energies

Energy Value Units
SCF Done: -974.748225482 Eh
Zero-point correction 0.326982 Eh
Thermal correction to Energy 0.349744 Eh
Thermal correction to Enthalpy 0.350688 Eh
Thermal correction to Gibbs Free Energy 0.271603 Eh
Sum of electronic and zero-point Energies -974.421243 Eh
Sum of electronic and thermal Energies -974.398481 Eh
Sum of electronic and thermal Enthalpies -974.397537 Eh
Sum of electronic and thermal Free Energies -974.476622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2463 0.1001 -0.0114 1.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1363 -104.4119 -124.1732 7.9576 -5.3093 -3.9992

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