GENERAL INFO

Title: 000288277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4
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: -797.876094239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.3137 2.6940 2.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3572 -113.4633 -110.0050 -0.3738 1.2314 5.0550

JOB |

Energies

Energy Value Units
SCF Done: -797.876147215 Eh
Zero-point correction 0.257097 Eh
Thermal correction to Energy 0.274206 Eh
Thermal correction to Enthalpy 0.275150 Eh
Thermal correction to Gibbs Free Energy 0.210017 Eh
Sum of electronic and zero-point Energies -797.619051 Eh
Sum of electronic and thermal Energies -797.601941 Eh
Sum of electronic and thermal Enthalpies -797.600997 Eh
Sum of electronic and thermal Free Energies -797.666131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1624 -2.9740 0.3348 2.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4891 -106.0397 -116.8470 1.8841 1.1271 -0.1916

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