GENERAL INFO

Title: 000210533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -668.912500661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4091 2.6883 -0.4366 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1493 -88.5965 -100.4244 1.5061 -0.0736 -1.1934

JOB |

Energies

Energy Value Units
SCF Done: -668.912506939 Eh
Zero-point correction 0.275173 Eh
Thermal correction to Energy 0.291127 Eh
Thermal correction to Enthalpy 0.292071 Eh
Thermal correction to Gibbs Free Energy 0.231118 Eh
Sum of electronic and zero-point Energies -668.637334 Eh
Sum of electronic and thermal Energies -668.621380 Eh
Sum of electronic and thermal Enthalpies -668.620436 Eh
Sum of electronic and thermal Free Energies -668.681389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3111 -2.7569 -0.2908 3.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9435 -88.5813 -100.4674 1.1532 -1.0164 0.6241

Report data Creative Commons License
This HTML file Creative Commons License