GENERAL INFO

Title: 000128068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 2
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: -782.361577977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4467 2.0702 1.1768 4.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1853 -117.9133 -98.3064 -8.3979 -0.9141 2.4460

JOB |

Energies

Energy Value Units
SCF Done: -782.361551744 Eh
Zero-point correction 0.303215 Eh
Thermal correction to Energy 0.319690 Eh
Thermal correction to Enthalpy 0.320634 Eh
Thermal correction to Gibbs Free Energy 0.257519 Eh
Sum of electronic and zero-point Energies -782.058336 Eh
Sum of electronic and thermal Energies -782.041862 Eh
Sum of electronic and thermal Enthalpies -782.040918 Eh
Sum of electronic and thermal Free Energies -782.104033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4289 -2.1544 1.0727 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1464 -117.8345 -98.6690 -8.1792 0.7973 -3.2149

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