GENERAL INFO

Title: 000155396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96085
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: -741.445719452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -5.1272 -0.2855 5.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8582 -90.5126 -109.6271 0.0154 -0.0844 1.4872

JOB |

Energies

Energy Value Units
SCF Done: -741.445703992 Eh
Zero-point correction 0.221985 Eh
Thermal correction to Energy 0.233800 Eh
Thermal correction to Enthalpy 0.234745 Eh
Thermal correction to Gibbs Free Energy 0.183450 Eh
Sum of electronic and zero-point Energies -741.223719 Eh
Sum of electronic and thermal Energies -741.211904 Eh
Sum of electronic and thermal Enthalpies -741.210959 Eh
Sum of electronic and thermal Free Energies -741.262254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.1349 -0.0487 5.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8590 -90.3963 -109.7405 -0.0043 0.0807 0.3394

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