GENERAL INFO

Title: 000068123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40649
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: -741.443324805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4536 0.2875 0.7458 0.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9209 -99.6216 -108.6521 12.6041 -8.1601 -2.1595

JOB |

Energies

Energy Value Units
SCF Done: -741.443328348 Eh
Zero-point correction 0.222041 Eh
Thermal correction to Energy 0.235635 Eh
Thermal correction to Enthalpy 0.236579 Eh
Thermal correction to Gibbs Free Energy 0.179839 Eh
Sum of electronic and zero-point Energies -741.221288 Eh
Sum of electronic and thermal Energies -741.207693 Eh
Sum of electronic and thermal Enthalpies -741.206749 Eh
Sum of electronic and thermal Free Energies -741.263490 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4601 0.2803 -0.7446 0.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5216 -99.7641 -108.8626 -12.7875 -7.9657 1.7911

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