GENERAL INFO

Title: 000216492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O
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: -857.067207130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7784 -2.6710 -0.0224 3.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1074 -122.7016 -110.5086 -9.1192 -0.4521 -1.5654

JOB |

Energies

Energy Value Units
SCF Done: -857.067219693 Eh
Zero-point correction 0.275283 Eh
Thermal correction to Energy 0.292399 Eh
Thermal correction to Enthalpy 0.293343 Eh
Thermal correction to Gibbs Free Energy 0.229177 Eh
Sum of electronic and zero-point Energies -856.791936 Eh
Sum of electronic and thermal Energies -856.774820 Eh
Sum of electronic and thermal Enthalpies -856.773876 Eh
Sum of electronic and thermal Free Energies -856.838042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7171 2.7109 -0.0268 3.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6001 -123.5206 -110.5260 -9.0046 0.4705 1.6286

Report data Creative Commons License
This HTML file Creative Commons License