GENERAL INFO

Title: 000242174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152531
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: -746.233007670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9189 0.3097 0.3956 2.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7288 -105.6935 -108.6979 -3.8354 1.8439 -2.1301

JOB |

Energies

Energy Value Units
SCF Done: -746.232994545 Eh
Zero-point correction 0.312445 Eh
Thermal correction to Energy 0.328168 Eh
Thermal correction to Enthalpy 0.329112 Eh
Thermal correction to Gibbs Free Energy 0.269398 Eh
Sum of electronic and zero-point Energies -745.920549 Eh
Sum of electronic and thermal Energies -745.904827 Eh
Sum of electronic and thermal Enthalpies -745.903883 Eh
Sum of electronic and thermal Free Energies -745.963596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9273 -0.2105 0.3986 2.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8193 -104.8668 -109.5770 -4.1862 -0.4125 0.9890

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