GENERAL INFO

Title: 000256813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162287
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: -706.962128163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6675 -1.5807 0.1419 2.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0128 -92.3060 -102.0282 9.4864 -0.0265 -0.2252

JOB |

Energies

Energy Value Units
SCF Done: -706.962037423 Eh
Zero-point correction 0.287106 Eh
Thermal correction to Energy 0.300297 Eh
Thermal correction to Enthalpy 0.301241 Eh
Thermal correction to Gibbs Free Energy 0.247398 Eh
Sum of electronic and zero-point Energies -706.674932 Eh
Sum of electronic and thermal Energies -706.661740 Eh
Sum of electronic and thermal Enthalpies -706.660796 Eh
Sum of electronic and thermal Free Energies -706.714639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6062 1.5762 0.4870 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8785 -93.1752 -101.7921 9.5150 1.1524 1.3968

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