GENERAL INFO

Title: 000287802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O3
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: -858.748885715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 -1.7346 1.5225 2.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6413 -114.2574 -107.8172 20.4495 -5.6261 2.9890

JOB |

Energies

Energy Value Units
SCF Done: -858.748743829 Eh
Zero-point correction 0.330897 Eh
Thermal correction to Energy 0.349417 Eh
Thermal correction to Enthalpy 0.350361 Eh
Thermal correction to Gibbs Free Energy 0.282425 Eh
Sum of electronic and zero-point Energies -858.417847 Eh
Sum of electronic and thermal Energies -858.399327 Eh
Sum of electronic and thermal Enthalpies -858.398383 Eh
Sum of electronic and thermal Free Energies -858.466318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3356 2.0320 1.0919 2.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8146 -114.8465 -106.8008 21.3486 0.8574 -1.6000

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