GENERAL INFO

Title: 000294623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N4
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: -872.798788316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4303 -0.1574 -0.1330 0.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9663 -124.6695 -131.7510 8.5745 4.7833 -3.4278

JOB |

Energies

Energy Value Units
SCF Done: -872.798764705 Eh
Zero-point correction 0.245267 Eh
Thermal correction to Energy 0.263780 Eh
Thermal correction to Enthalpy 0.264725 Eh
Thermal correction to Gibbs Free Energy 0.196592 Eh
Sum of electronic and zero-point Energies -872.553497 Eh
Sum of electronic and thermal Energies -872.534984 Eh
Sum of electronic and thermal Enthalpies -872.534040 Eh
Sum of electronic and thermal Free Energies -872.602172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4279 -0.2115 -0.0124 0.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6974 -130.3470 -126.3598 9.0827 0.2464 -4.3634

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