GENERAL INFO

Title: 000081528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4
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: -721.760117171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9862 0.8728 -1.9776 5.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2713 -100.4616 -97.3897 -1.4532 2.8356 -5.6337

JOB |

Energies

Energy Value Units
SCF Done: -721.760104490 Eh
Zero-point correction 0.246205 Eh
Thermal correction to Energy 0.261684 Eh
Thermal correction to Enthalpy 0.262628 Eh
Thermal correction to Gibbs Free Energy 0.201885 Eh
Sum of electronic and zero-point Energies -721.513900 Eh
Sum of electronic and thermal Energies -721.498421 Eh
Sum of electronic and thermal Enthalpies -721.497477 Eh
Sum of electronic and thermal Free Energies -721.558220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0407 1.9996 -0.3601 5.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0967 -92.4845 -104.7591 -3.9765 1.7590 0.3219

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