GENERAL INFO

Title: 000193742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3
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: -741.507004608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 2.3260 0.0307 2.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8429 -91.4169 -108.7244 5.1270 0.0198 0.2297

JOB |

Energies

Energy Value Units
SCF Done: -741.507014910 Eh
Zero-point correction 0.225279 Eh
Thermal correction to Energy 0.237757 Eh
Thermal correction to Enthalpy 0.238701 Eh
Thermal correction to Gibbs Free Energy 0.186646 Eh
Sum of electronic and zero-point Energies -741.281736 Eh
Sum of electronic and thermal Energies -741.269258 Eh
Sum of electronic and thermal Enthalpies -741.268314 Eh
Sum of electronic and thermal Free Energies -741.320369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1172 -2.2190 0.0009 2.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0270 -92.5841 -108.7274 -3.7689 0.0070 -0.0037

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