GENERAL INFO

Title: 000024213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -743.842342249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4817 4.9928 -1.4361 6.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3302 -111.9691 -97.8351 14.7645 3.2198 1.5764

JOB |

Energies

Energy Value Units
SCF Done: -743.842270865 Eh
Zero-point correction 0.264513 Eh
Thermal correction to Energy 0.281507 Eh
Thermal correction to Enthalpy 0.282451 Eh
Thermal correction to Gibbs Free Energy 0.218535 Eh
Sum of electronic and zero-point Energies -743.577758 Eh
Sum of electronic and thermal Energies -743.560764 Eh
Sum of electronic and thermal Enthalpies -743.559820 Eh
Sum of electronic and thermal Free Energies -743.623736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4551 -5.1283 -0.9339 6.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7700 -113.0450 -98.0179 14.3491 -3.3076 0.1023

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