GENERAL INFO

Title: 000150084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100172
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: -721.813124438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9044 -1.2619 0.9667 5.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3416 -97.4613 -93.7025 0.8431 3.0429 -12.3557

JOB |

Energies

Energy Value Units
SCF Done: -721.813160851 Eh
Zero-point correction 0.247457 Eh
Thermal correction to Energy 0.263088 Eh
Thermal correction to Enthalpy 0.264032 Eh
Thermal correction to Gibbs Free Energy 0.203903 Eh
Sum of electronic and zero-point Energies -721.565704 Eh
Sum of electronic and thermal Energies -721.550073 Eh
Sum of electronic and thermal Enthalpies -721.549129 Eh
Sum of electronic and thermal Free Energies -721.609257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9285 1.4847 0.2891 5.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2307 -82.9731 -108.2136 2.0617 -1.0897 0.5751

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