GENERAL INFO

Title: 000255019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O2
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: -971.417939092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4696 0.0399 0.1156 7.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6406 -126.4053 -116.5103 0.1420 2.5680 2.9147

JOB |

Energies

Energy Value Units
SCF Done: -971.417906462 Eh
Zero-point correction 0.302086 Eh
Thermal correction to Energy 0.323551 Eh
Thermal correction to Enthalpy 0.324496 Eh
Thermal correction to Gibbs Free Energy 0.248758 Eh
Sum of electronic and zero-point Energies -971.115820 Eh
Sum of electronic and thermal Energies -971.094355 Eh
Sum of electronic and thermal Enthalpies -971.093411 Eh
Sum of electronic and thermal Free Energies -971.169148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4697 -0.0420 0.0955 7.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8078 -121.4489 -121.4471 1.4109 -1.6450 -5.7537

Report data Creative Commons License
This HTML file Creative Commons License