GENERAL INFO

Title: 000065867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 O 1
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: -911.188437683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0957 -3.2377 0.0681 3.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3044 -102.0365 -125.3964 0.1874 -0.4064 -0.3847

JOB |

Energies

Energy Value Units
SCF Done: -911.188438114 Eh
Zero-point correction 0.271235 Eh
Thermal correction to Energy 0.288368 Eh
Thermal correction to Enthalpy 0.289312 Eh
Thermal correction to Gibbs Free Energy 0.226000 Eh
Sum of electronic and zero-point Energies -910.917203 Eh
Sum of electronic and thermal Energies -910.900070 Eh
Sum of electronic and thermal Enthalpies -910.899126 Eh
Sum of electronic and thermal Free Energies -910.962438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1275 -3.2371 0.0343 3.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3337 -102.3208 -125.4006 -0.1197 -0.0667 -0.0402

Report data Creative Commons License
This HTML file Creative Commons License