GENERAL INFO

Title: 000128268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 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: -857.021130252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3031 -3.1808 0.0010 3.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7941 -99.6462 -126.3453 -4.2392 -0.0027 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -857.021115181 Eh
Zero-point correction 0.276184 Eh
Thermal correction to Energy 0.293163 Eh
Thermal correction to Enthalpy 0.294107 Eh
Thermal correction to Gibbs Free Energy 0.229728 Eh
Sum of electronic and zero-point Energies -856.744931 Eh
Sum of electronic and thermal Energies -856.727952 Eh
Sum of electronic and thermal Enthalpies -856.727008 Eh
Sum of electronic and thermal Free Energies -856.791388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2554 3.1849 -0.0010 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9833 -99.5756 -126.3450 4.1248 0.0028 0.0018

Report data Creative Commons License
This HTML file Creative Commons License