GENERAL INFO

Title: 000201985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -629.602005449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2337 2.4772 -1.1327 3.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1742 -82.5416 -93.0945 0.6879 -1.4704 1.7619

JOB |

Energies

Energy Value Units
SCF Done: -629.602004894 Eh
Zero-point correction 0.247146 Eh
Thermal correction to Energy 0.261021 Eh
Thermal correction to Enthalpy 0.261965 Eh
Thermal correction to Gibbs Free Energy 0.206053 Eh
Sum of electronic and zero-point Energies -629.354858 Eh
Sum of electronic and thermal Energies -629.340984 Eh
Sum of electronic and thermal Enthalpies -629.340040 Eh
Sum of electronic and thermal Free Energies -629.395952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2489 2.4790 1.0981 3.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6306 -82.7804 -93.2885 -0.2786 -0.8546 -1.9419

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