GENERAL INFO

Title: 000094408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -875.199328702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8203 2.3462 -0.1983 8.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3973 -109.7682 -129.5331 -11.0012 -0.3190 -0.6491

JOB |

Energies

Energy Value Units
SCF Done: -875.199327035 Eh
Zero-point correction 0.292473 Eh
Thermal correction to Energy 0.310568 Eh
Thermal correction to Enthalpy 0.311513 Eh
Thermal correction to Gibbs Free Energy 0.244627 Eh
Sum of electronic and zero-point Energies -874.906854 Eh
Sum of electronic and thermal Energies -874.888759 Eh
Sum of electronic and thermal Enthalpies -874.887814 Eh
Sum of electronic and thermal Free Energies -874.954700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8745 2.1671 0.0032 8.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9165 -109.2811 -129.5638 -12.3174 0.0251 -0.0011

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