GENERAL INFO

Title: 000016355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10766
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: -705.755754158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2869 0.0526 0.1150 5.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3013 -89.5266 -107.1999 0.7855 1.2568 -0.4704

JOB |

Energies

Energy Value Units
SCF Done: -705.755757902 Eh
Zero-point correction 0.258641 Eh
Thermal correction to Energy 0.274164 Eh
Thermal correction to Enthalpy 0.275108 Eh
Thermal correction to Gibbs Free Energy 0.214159 Eh
Sum of electronic and zero-point Energies -705.497117 Eh
Sum of electronic and thermal Energies -705.481594 Eh
Sum of electronic and thermal Enthalpies -705.480649 Eh
Sum of electronic and thermal Free Energies -705.541599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2882 -0.0147 0.0082 5.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1898 -89.5280 -107.2450 -0.4330 0.0164 0.0152

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