GENERAL INFO

Title: 000016262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -836.018529568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2778 -2.0543 -0.0747 2.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9778 -88.2771 -123.2666 1.1050 -0.0142 1.3864

JOB |

Energies

Energy Value Units
SCF Done: -836.018533247 Eh
Zero-point correction 0.266373 Eh
Thermal correction to Energy 0.283056 Eh
Thermal correction to Enthalpy 0.284000 Eh
Thermal correction to Gibbs Free Energy 0.220186 Eh
Sum of electronic and zero-point Energies -835.752160 Eh
Sum of electronic and thermal Energies -835.735478 Eh
Sum of electronic and thermal Enthalpies -835.734533 Eh
Sum of electronic and thermal Free Energies -835.798347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3056 2.0516 0.0072 2.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9608 -88.5615 -123.3214 1.1747 0.0228 -0.0132

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