GENERAL INFO

Title: 000116035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -705.772067963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8320 -0.0030 -0.0043 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6324 -104.0645 -92.1514 0.4884 -3.7533 6.7162

JOB |

Energies

Energy Value Units
SCF Done: -705.772081080 Eh
Zero-point correction 0.257444 Eh
Thermal correction to Energy 0.272659 Eh
Thermal correction to Enthalpy 0.273604 Eh
Thermal correction to Gibbs Free Energy 0.214465 Eh
Sum of electronic and zero-point Energies -705.514638 Eh
Sum of electronic and thermal Energies -705.499422 Eh
Sum of electronic and thermal Enthalpies -705.498477 Eh
Sum of electronic and thermal Free Energies -705.557616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8310 -0.0331 0.0812 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8596 -89.0850 -107.1255 -3.2979 -0.3604 0.0050

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