GENERAL INFO

Title: 000240022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4
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: -759.898015260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.1566 -0.0007 0.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3420 -105.1117 -97.4104 0.0239 -7.4305 -0.0256

JOB |

Energies

Energy Value Units
SCF Done: -759.898030309 Eh
Zero-point correction 0.254579 Eh
Thermal correction to Energy 0.270178 Eh
Thermal correction to Enthalpy 0.271122 Eh
Thermal correction to Gibbs Free Energy 0.210123 Eh
Sum of electronic and zero-point Energies -759.643451 Eh
Sum of electronic and thermal Energies -759.627852 Eh
Sum of electronic and thermal Enthalpies -759.626908 Eh
Sum of electronic and thermal Free Energies -759.687907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 -0.1565 0.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8828 -96.8682 -105.0772 7.5216 0.0007 0.0017

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