GENERAL INFO

Title: 000270925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172389
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: -760.991481263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -1.9069 1.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4066 -96.1994 -101.0913 -0.8642 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -760.991479078 Eh
Zero-point correction 0.278715 Eh
Thermal correction to Energy 0.293611 Eh
Thermal correction to Enthalpy 0.294555 Eh
Thermal correction to Gibbs Free Energy 0.235507 Eh
Sum of electronic and zero-point Energies -760.712765 Eh
Sum of electronic and thermal Energies -760.697868 Eh
Sum of electronic and thermal Enthalpies -760.696924 Eh
Sum of electronic and thermal Free Energies -760.755972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.9069 1.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4155 -96.1908 -101.3743 0.7552 0.0000 0.0003

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