GENERAL INFO

Title: 000205771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3
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: -746.255303315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0550 3.0502 -1.2277 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6888 -95.7800 -109.2198 4.8057 4.6663 1.1260

JOB |

Energies

Energy Value Units
SCF Done: -746.255341739 Eh
Zero-point correction 0.309691 Eh
Thermal correction to Energy 0.326664 Eh
Thermal correction to Enthalpy 0.327608 Eh
Thermal correction to Gibbs Free Energy 0.263695 Eh
Sum of electronic and zero-point Energies -745.945651 Eh
Sum of electronic and thermal Energies -745.928678 Eh
Sum of electronic and thermal Enthalpies -745.927734 Eh
Sum of electronic and thermal Free Energies -745.991647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2478 2.9240 1.1967 3.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4149 -95.6916 -109.9739 -5.0753 4.2119 0.1150

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