GENERAL INFO

Title: 000256257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163014
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: -706.931905107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4408 -1.7385 -1.0506 9.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1718 -97.9003 -97.7961 -5.6117 -2.6873 6.0500

JOB |

Energies

Energy Value Units
SCF Done: -706.931873613 Eh
Zero-point correction 0.282675 Eh
Thermal correction to Energy 0.298144 Eh
Thermal correction to Enthalpy 0.299088 Eh
Thermal correction to Gibbs Free Energy 0.238639 Eh
Sum of electronic and zero-point Energies -706.649198 Eh
Sum of electronic and thermal Energies -706.633730 Eh
Sum of electronic and thermal Enthalpies -706.632785 Eh
Sum of electronic and thermal Free Energies -706.693235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4849 1.6451 -0.7638 9.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3559 -91.3975 -103.9745 4.6341 -3.1819 -0.6640

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