GENERAL INFO

Title: 000128755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3
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: -630.867987060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7272 2.6564 2.1901 3.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3710 -85.2643 -94.7583 -5.2079 -8.6185 -1.3474

JOB |

Energies

Energy Value Units
SCF Done: -630.867936664 Eh
Zero-point correction 0.270606 Eh
Thermal correction to Energy 0.285775 Eh
Thermal correction to Enthalpy 0.286719 Eh
Thermal correction to Gibbs Free Energy 0.227408 Eh
Sum of electronic and zero-point Energies -630.597331 Eh
Sum of electronic and thermal Energies -630.582162 Eh
Sum of electronic and thermal Enthalpies -630.581217 Eh
Sum of electronic and thermal Free Energies -630.640529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 3.0104 1.7063 3.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9825 -86.0679 -93.7963 -6.3991 -7.6333 -2.7295

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