GENERAL INFO

Title: 000294330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO4
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: -823.289147966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4965 -0.2715 -0.2515 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8179 -95.3515 -106.3880 8.8411 -2.6160 6.0937

JOB |

Energies

Energy Value Units
SCF Done: -823.289082471 Eh
Zero-point correction 0.298659 Eh
Thermal correction to Energy 0.317310 Eh
Thermal correction to Enthalpy 0.318255 Eh
Thermal correction to Gibbs Free Energy 0.249722 Eh
Sum of electronic and zero-point Energies -822.990423 Eh
Sum of electronic and thermal Energies -822.971772 Eh
Sum of electronic and thermal Enthalpies -822.970828 Eh
Sum of electronic and thermal Free Energies -823.039361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4691 0.5024 -0.2740 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4415 -95.9910 -106.9765 8.3575 2.7490 -5.4851

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