GENERAL INFO

Title: 000145487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79301
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: -630.834381501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7424 -2.3219 -0.0632 2.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5502 -85.5491 -94.6389 6.9064 -0.9587 -0.2068

JOB |

Energies

Energy Value Units
SCF Done: -630.834354270 Eh
Zero-point correction 0.267046 Eh
Thermal correction to Energy 0.282981 Eh
Thermal correction to Enthalpy 0.283925 Eh
Thermal correction to Gibbs Free Energy 0.223044 Eh
Sum of electronic and zero-point Energies -630.567308 Eh
Sum of electronic and thermal Energies -630.551373 Eh
Sum of electronic and thermal Enthalpies -630.550429 Eh
Sum of electronic and thermal Free Energies -630.611310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1299 -2.4353 -0.0072 2.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4821 -87.7792 -94.6672 0.8660 0.0043 0.0140

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