GENERAL INFO

Title: 000149333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 4
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: -932.588835057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9382 -6.5241 0.4574 6.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6871 -116.3974 -112.9726 -10.1171 -1.3423 12.2142

JOB |

Energies

Energy Value Units
SCF Done: -932.588797336 Eh
Zero-point correction 0.305271 Eh
Thermal correction to Energy 0.326423 Eh
Thermal correction to Enthalpy 0.327367 Eh
Thermal correction to Gibbs Free Energy 0.252686 Eh
Sum of electronic and zero-point Energies -932.283526 Eh
Sum of electronic and thermal Energies -932.262374 Eh
Sum of electronic and thermal Enthalpies -932.261430 Eh
Sum of electronic and thermal Free Energies -932.336112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2872 6.4169 0.3516 6.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0958 -118.5220 -112.4895 -10.3467 2.0439 -11.6583

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