GENERAL INFO

Title: 000258976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160608
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: -708.133992279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0965 -3.1638 -1.7580 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2055 -95.8606 -107.7183 12.6074 10.9928 -3.6109

JOB |

Energies

Energy Value Units
SCF Done: -708.134024018 Eh
Zero-point correction 0.303495 Eh
Thermal correction to Energy 0.320353 Eh
Thermal correction to Enthalpy 0.321297 Eh
Thermal correction to Gibbs Free Energy 0.257540 Eh
Sum of electronic and zero-point Energies -707.830529 Eh
Sum of electronic and thermal Energies -707.813671 Eh
Sum of electronic and thermal Enthalpies -707.812727 Eh
Sum of electronic and thermal Free Energies -707.876484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1356 3.0979 -1.8480 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8297 -96.4059 -106.7898 12.5887 -10.9378 2.6513

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