GENERAL INFO

Title: 000264325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4
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: -761.018615587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.2254 -0.0044 2.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4996 -96.9365 -106.9106 0.0040 -4.5857 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -761.018619595 Eh
Zero-point correction 0.275805 Eh
Thermal correction to Energy 0.292743 Eh
Thermal correction to Enthalpy 0.293687 Eh
Thermal correction to Gibbs Free Energy 0.228994 Eh
Sum of electronic and zero-point Energies -760.742814 Eh
Sum of electronic and thermal Energies -760.725877 Eh
Sum of electronic and thermal Enthalpies -760.724933 Eh
Sum of electronic and thermal Free Energies -760.789625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.2254 0.0016 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5527 -97.1573 -106.8574 -0.0039 4.1484 -0.0022

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