GENERAL INFO

Title: 000286016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3
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: -706.980592932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9013 1.6353 -0.0358 2.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0266 -84.3631 -108.4595 -4.9878 -3.1081 1.3869

JOB |

Energies

Energy Value Units
SCF Done: -706.980611072 Eh
Zero-point correction 0.287084 Eh
Thermal correction to Energy 0.300522 Eh
Thermal correction to Enthalpy 0.301467 Eh
Thermal correction to Gibbs Free Energy 0.247580 Eh
Sum of electronic and zero-point Energies -706.693527 Eh
Sum of electronic and thermal Energies -706.680089 Eh
Sum of electronic and thermal Enthalpies -706.679144 Eh
Sum of electronic and thermal Free Energies -706.733031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8935 1.6443 0.0463 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5867 -84.3783 -108.5156 5.3449 -2.9771 -1.0702

Report data Creative Commons License
This HTML file Creative Commons License