GENERAL INFO

Title: 000024961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 1
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: -780.887237753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4026 0.9865 0.2290 4.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6928 -86.8276 -112.2012 -1.1969 2.8108 -0.1721

JOB |

Energies

Energy Value Units
SCF Done: -780.887248781 Eh
Zero-point correction 0.262521 Eh
Thermal correction to Energy 0.279278 Eh
Thermal correction to Enthalpy 0.280222 Eh
Thermal correction to Gibbs Free Energy 0.217110 Eh
Sum of electronic and zero-point Energies -780.624728 Eh
Sum of electronic and thermal Energies -780.607971 Eh
Sum of electronic and thermal Enthalpies -780.607027 Eh
Sum of electronic and thermal Free Energies -780.670138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4182 0.9427 0.0062 4.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4018 -86.7921 -112.3922 1.5198 -0.0410 0.0020

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