GENERAL INFO

Title: 000089630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57922
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: -630.820242547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1699 -2.6682 -0.8141 3.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7118 -86.7491 -91.3337 4.4635 -3.9464 -1.2613

JOB |

Energies

Energy Value Units
SCF Done: -630.820197953 Eh
Zero-point correction 0.270832 Eh
Thermal correction to Energy 0.284339 Eh
Thermal correction to Enthalpy 0.285283 Eh
Thermal correction to Gibbs Free Energy 0.229335 Eh
Sum of electronic and zero-point Energies -630.549365 Eh
Sum of electronic and thermal Energies -630.535859 Eh
Sum of electronic and thermal Enthalpies -630.534915 Eh
Sum of electronic and thermal Free Energies -630.590863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2453 2.6984 -0.4096 3.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9199 -87.6536 -90.9535 2.9659 4.2191 1.5468

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