GENERAL INFO

Title: 000115598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -896.554453619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7849 0.8223 -0.1422 1.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6880 -117.3313 -117.9869 -3.5696 3.3722 -0.6051

JOB |

Energies

Energy Value Units
SCF Done: -896.554467445 Eh
Zero-point correction 0.322003 Eh
Thermal correction to Energy 0.339625 Eh
Thermal correction to Enthalpy 0.340569 Eh
Thermal correction to Gibbs Free Energy 0.275037 Eh
Sum of electronic and zero-point Energies -896.232464 Eh
Sum of electronic and thermal Energies -896.214843 Eh
Sum of electronic and thermal Enthalpies -896.213898 Eh
Sum of electronic and thermal Free Energies -896.279431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8599 -0.3284 -0.5614 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0575 -118.1612 -118.3123 2.5072 0.1375 0.1580

Report data Creative Commons License
This HTML file Creative Commons License