GENERAL INFO

Title: 000258977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3
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: -708.130485927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3212 -3.6384 -0.0370 3.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3798 -99.2432 -104.5034 16.8334 0.0199 0.5671

JOB |

Energies

Energy Value Units
SCF Done: -708.130513037 Eh
Zero-point correction 0.303986 Eh
Thermal correction to Energy 0.320301 Eh
Thermal correction to Enthalpy 0.321245 Eh
Thermal correction to Gibbs Free Energy 0.260243 Eh
Sum of electronic and zero-point Energies -707.826527 Eh
Sum of electronic and thermal Energies -707.810212 Eh
Sum of electronic and thermal Enthalpies -707.809268 Eh
Sum of electronic and thermal Free Energies -707.870270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 3.6427 0.0722 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0878 -99.6367 -104.5635 16.7053 0.7801 -1.2557

Report data Creative Commons License
This HTML file Creative Commons License