GENERAL INFO

Title: 000097128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63786
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: -741.437457353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9545 -3.0380 -1.6667 3.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3598 -100.6768 -103.5213 6.5959 -0.8668 5.4350

JOB |

Energies

Energy Value Units
SCF Done: -741.437470799 Eh
Zero-point correction 0.221133 Eh
Thermal correction to Energy 0.234766 Eh
Thermal correction to Enthalpy 0.235710 Eh
Thermal correction to Gibbs Free Energy 0.179139 Eh
Sum of electronic and zero-point Energies -741.216338 Eh
Sum of electronic and thermal Energies -741.202705 Eh
Sum of electronic and thermal Enthalpies -741.201761 Eh
Sum of electronic and thermal Free Energies -741.258331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9326 3.4606 -0.3388 3.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3670 -97.0375 -107.0358 5.6787 3.4359 -2.6854

Report data Creative Commons License
This HTML file Creative Commons License