GENERAL INFO

Title: 000258316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161101
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: -708.134195046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3095 0.1470 0.3310 3.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7331 -94.5690 -103.1126 -3.6355 -0.9663 -3.4552

JOB |

Energies

Energy Value Units
SCF Done: -708.134158211 Eh
Zero-point correction 0.304185 Eh
Thermal correction to Energy 0.320596 Eh
Thermal correction to Enthalpy 0.321540 Eh
Thermal correction to Gibbs Free Energy 0.259277 Eh
Sum of electronic and zero-point Energies -707.829973 Eh
Sum of electronic and thermal Energies -707.813562 Eh
Sum of electronic and thermal Enthalpies -707.812618 Eh
Sum of electronic and thermal Free Energies -707.874881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2963 -0.1227 0.4479 3.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1794 -93.5671 -104.3847 -4.2163 2.9562 1.0652

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