GENERAL INFO

Title: 000033142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3
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: -745.038031739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0519 -3.3032 0.8904 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7840 -91.6698 -104.5538 2.2898 -3.0768 -8.9674

JOB |

Energies

Energy Value Units
SCF Done: -745.037997574 Eh
Zero-point correction 0.288027 Eh
Thermal correction to Energy 0.304838 Eh
Thermal correction to Enthalpy 0.305782 Eh
Thermal correction to Gibbs Free Energy 0.239744 Eh
Sum of electronic and zero-point Energies -744.749970 Eh
Sum of electronic and thermal Energies -744.733160 Eh
Sum of electronic and thermal Enthalpies -744.732216 Eh
Sum of electronic and thermal Free Energies -744.798254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9513 3.4767 0.1421 3.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4141 -88.7475 -108.3638 3.7660 1.9551 4.5259

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