GENERAL INFO

Title: 000065454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38517
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: -758.562322399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1304 -1.6310 0.4421 1.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2365 -100.0495 -106.5298 -0.1793 -0.2437 -6.3615

JOB |

Energies

Energy Value Units
SCF Done: -758.562318949 Eh
Zero-point correction 0.229669 Eh
Thermal correction to Energy 0.243987 Eh
Thermal correction to Enthalpy 0.244931 Eh
Thermal correction to Gibbs Free Energy 0.186981 Eh
Sum of electronic and zero-point Energies -758.332650 Eh
Sum of electronic and thermal Energies -758.318332 Eh
Sum of electronic and thermal Enthalpies -758.317388 Eh
Sum of electronic and thermal Free Energies -758.375338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1290 -1.6736 0.2369 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2374 -96.6057 -110.1694 0.0807 -0.3144 2.1657

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