GENERAL INFO

Title: 000281048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3
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: -703.363019743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4141 4.8979 -0.7669 5.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3643 -105.0272 -96.0361 -8.9016 8.5783 0.4877

JOB |

Energies

Energy Value Units
SCF Done: -703.363098740 Eh
Zero-point correction 0.215478 Eh
Thermal correction to Energy 0.228445 Eh
Thermal correction to Enthalpy 0.229389 Eh
Thermal correction to Gibbs Free Energy 0.174521 Eh
Sum of electronic and zero-point Energies -703.147621 Eh
Sum of electronic and thermal Energies -703.134654 Eh
Sum of electronic and thermal Enthalpies -703.133710 Eh
Sum of electronic and thermal Free Energies -703.188578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8504 -5.1938 -0.0533 5.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4044 -107.3472 -97.0392 -8.0947 -6.1297 -0.0603

Report data Creative Commons License
This HTML file Creative Commons License