GENERAL INFO

Title: 000258315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161136
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: -708.137694876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1115 0.0468 0.4140 3.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9719 -92.9252 -105.3404 -5.9785 -1.9940 -1.8220

JOB |

Energies

Energy Value Units
SCF Done: -708.137676441 Eh
Zero-point correction 0.304035 Eh
Thermal correction to Energy 0.320895 Eh
Thermal correction to Enthalpy 0.321839 Eh
Thermal correction to Gibbs Free Energy 0.257101 Eh
Sum of electronic and zero-point Energies -707.833641 Eh
Sum of electronic and thermal Energies -707.816781 Eh
Sum of electronic and thermal Enthalpies -707.815837 Eh
Sum of electronic and thermal Free Energies -707.880575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0963 0.0171 0.5103 3.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6336 -92.7477 -105.7909 -5.9508 -3.8844 -0.4896

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