GENERAL INFO

Title: 000041338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -743.851913778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7250 0.0000 0.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9943 -84.9608 -115.8597 -0.0004 -9.0402 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -743.851920062 Eh
Zero-point correction 0.267580 Eh
Thermal correction to Energy 0.282861 Eh
Thermal correction to Enthalpy 0.283805 Eh
Thermal correction to Gibbs Free Energy 0.225711 Eh
Sum of electronic and zero-point Energies -743.584340 Eh
Sum of electronic and thermal Energies -743.569059 Eh
Sum of electronic and thermal Enthalpies -743.568115 Eh
Sum of electronic and thermal Free Energies -743.626209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7246 0.0000 0.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2224 -84.7701 -116.6308 0.0001 -7.9690 0.0001

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