GENERAL INFO

Title: 000191374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115191
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: -875.274810170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 -0.7306 0.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5360 -110.7186 -122.9400 9.9822 -0.0050 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -875.274797280 Eh
Zero-point correction 0.295711 Eh
Thermal correction to Energy 0.313028 Eh
Thermal correction to Enthalpy 0.313972 Eh
Thermal correction to Gibbs Free Energy 0.249694 Eh
Sum of electronic and zero-point Energies -874.979086 Eh
Sum of electronic and thermal Energies -874.961769 Eh
Sum of electronic and thermal Enthalpies -874.960825 Eh
Sum of electronic and thermal Free Energies -875.025103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0001 -0.7305 0.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3870 -109.8685 -122.8084 9.5171 -0.0004 -0.0003

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