GENERAL INFO

Title: 000193138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 2
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: -818.030656476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2982 3.9251 1.4477 6.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8067 -107.1521 -103.2993 14.2287 10.3314 -3.3197

JOB |

Energies

Energy Value Units
SCF Done: -818.030631268 Eh
Zero-point correction 0.262989 Eh
Thermal correction to Energy 0.279685 Eh
Thermal correction to Enthalpy 0.280629 Eh
Thermal correction to Gibbs Free Energy 0.214804 Eh
Sum of electronic and zero-point Energies -817.767642 Eh
Sum of electronic and thermal Energies -817.750946 Eh
Sum of electronic and thermal Enthalpies -817.750002 Eh
Sum of electronic and thermal Free Energies -817.815827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5860 3.1816 2.0604 6.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7104 -103.6013 -104.3189 10.1003 13.9794 -2.8751

Report data Creative Commons License
This HTML file Creative Commons License