GENERAL INFO

Title: 000081975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -761.071201372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0060 -1.3205 0.0337 5.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2895 -87.4037 -114.0922 -2.7004 1.1216 0.4873

JOB |

Energies

Energy Value Units
SCF Done: -761.071187746 Eh
Zero-point correction 0.274448 Eh
Thermal correction to Energy 0.291780 Eh
Thermal correction to Enthalpy 0.292724 Eh
Thermal correction to Gibbs Free Energy 0.228580 Eh
Sum of electronic and zero-point Energies -760.796739 Eh
Sum of electronic and thermal Energies -760.779408 Eh
Sum of electronic and thermal Enthalpies -760.778464 Eh
Sum of electronic and thermal Free Energies -760.842608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0685 -1.0527 0.0727 5.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0344 -87.5857 -114.1238 1.7796 0.0870 -0.4445

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