GENERAL INFO

Title: 000113169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -758.636194382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9781 -4.0678 0.8455 4.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8427 -101.1109 -103.4957 -4.7089 1.2571 -4.4022

JOB |

Energies

Energy Value Units
SCF Done: -758.636219419 Eh
Zero-point correction 0.232218 Eh
Thermal correction to Energy 0.247068 Eh
Thermal correction to Enthalpy 0.248012 Eh
Thermal correction to Gibbs Free Energy 0.189603 Eh
Sum of electronic and zero-point Energies -758.404002 Eh
Sum of electronic and thermal Energies -758.389152 Eh
Sum of electronic and thermal Enthalpies -758.388208 Eh
Sum of electronic and thermal Free Energies -758.446616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9953 4.1489 -0.1220 4.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0517 -99.2888 -105.3244 -4.3705 0.1299 3.3702

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