GENERAL INFO

Title: 000115167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -778.309975007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5060 0.9174 -0.0921 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6531 -92.7644 -114.4684 -3.5315 0.0489 -0.5647

JOB |

Energies

Energy Value Units
SCF Done: -778.309985817 Eh
Zero-point correction 0.206145 Eh
Thermal correction to Energy 0.219271 Eh
Thermal correction to Enthalpy 0.220215 Eh
Thermal correction to Gibbs Free Energy 0.166558 Eh
Sum of electronic and zero-point Energies -778.103841 Eh
Sum of electronic and thermal Energies -778.090715 Eh
Sum of electronic and thermal Enthalpies -778.089770 Eh
Sum of electronic and thermal Free Energies -778.143428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4758 1.0001 -0.0001 2.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1437 -93.0101 -114.4838 -4.0370 0.0199 0.0019

Report data Creative Commons License
This HTML file Creative Commons License