GENERAL INFO

Title: 000065547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38459
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: -705.757891850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2550 -0.0856 0.0236 5.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9361 -99.9805 -96.0094 -0.1003 1.9355 8.8685

JOB |

Energies

Energy Value Units
SCF Done: -705.757888863 Eh
Zero-point correction 0.258240 Eh
Thermal correction to Energy 0.273934 Eh
Thermal correction to Enthalpy 0.274878 Eh
Thermal correction to Gibbs Free Energy 0.214443 Eh
Sum of electronic and zero-point Energies -705.499649 Eh
Sum of electronic and thermal Energies -705.483955 Eh
Sum of electronic and thermal Enthalpies -705.483011 Eh
Sum of electronic and thermal Free Energies -705.543446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2555 0.0328 0.0184 5.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3053 -88.9033 -107.1109 -1.2121 0.0249 0.0450

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