GENERAL INFO

Title: 000252214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154461
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: -706.998402916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 0.6477 -0.0005 0.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5204 -103.5535 -104.2429 -7.3973 -0.0060 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -706.998404734 Eh
Zero-point correction 0.285563 Eh
Thermal correction to Energy 0.299599 Eh
Thermal correction to Enthalpy 0.300544 Eh
Thermal correction to Gibbs Free Energy 0.243906 Eh
Sum of electronic and zero-point Energies -706.712842 Eh
Sum of electronic and thermal Energies -706.698805 Eh
Sum of electronic and thermal Enthalpies -706.697861 Eh
Sum of electronic and thermal Free Energies -706.754498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5259 0.6457 0.0002 0.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7494 -103.4942 -104.2429 7.5776 0.0003 0.0002

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