GENERAL INFO

Title: 000183403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -913.569749130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3701 1.4501 -0.8569 1.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4266 -115.4462 -127.8570 -4.3450 0.1657 4.4981

JOB |

Energies

Energy Value Units
SCF Done: -913.569738216 Eh
Zero-point correction 0.316210 Eh
Thermal correction to Energy 0.335001 Eh
Thermal correction to Enthalpy 0.335945 Eh
Thermal correction to Gibbs Free Energy 0.267233 Eh
Sum of electronic and zero-point Energies -913.253528 Eh
Sum of electronic and thermal Energies -913.234737 Eh
Sum of electronic and thermal Enthalpies -913.233793 Eh
Sum of electronic and thermal Free Energies -913.302506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 1.1434 1.2238 1.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2928 -114.0331 -129.1327 3.8026 1.8781 -0.2416

Report data Creative Commons License
This HTML file Creative Commons License