GENERAL INFO

Title: 000016353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10765
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: -705.758049638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5676 0.2982 0.5344 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0969 -105.8047 -90.7245 1.4080 -0.7955 4.4894

JOB |

Energies

Energy Value Units
SCF Done: -705.758028948 Eh
Zero-point correction 0.257738 Eh
Thermal correction to Energy 0.273819 Eh
Thermal correction to Enthalpy 0.274763 Eh
Thermal correction to Gibbs Free Energy 0.210834 Eh
Sum of electronic and zero-point Energies -705.500291 Eh
Sum of electronic and thermal Energies -705.484210 Eh
Sum of electronic and thermal Enthalpies -705.483266 Eh
Sum of electronic and thermal Free Energies -705.547195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5611 0.6563 0.0884 4.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6054 -89.4362 -107.1066 -0.2796 0.1450 0.0753

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