GENERAL INFO

Title: 000034174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21421
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: -705.758169193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0682 -0.0649 0.1088 4.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6916 -89.9979 -107.0961 -1.0668 0.0356 0.4274

JOB |

Energies

Energy Value Units
SCF Done: -705.758180177 Eh
Zero-point correction 0.257625 Eh
Thermal correction to Energy 0.272811 Eh
Thermal correction to Enthalpy 0.273755 Eh
Thermal correction to Gibbs Free Energy 0.214081 Eh
Sum of electronic and zero-point Energies -705.500555 Eh
Sum of electronic and thermal Energies -705.485369 Eh
Sum of electronic and thermal Enthalpies -705.484425 Eh
Sum of electronic and thermal Free Energies -705.544099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0698 -0.0139 0.0577 4.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2238 -90.0124 -107.0930 -0.2986 0.5248 -0.0275

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