GENERAL INFO

Title: 000189215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -875.455708364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9141 -5.1693 -0.0804 12.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6276 -105.7599 -116.3676 -6.2334 -0.6883 -0.1890

JOB |

Energies

Energy Value Units
SCF Done: -875.455709712 Eh
Zero-point correction 0.314676 Eh
Thermal correction to Energy 0.329781 Eh
Thermal correction to Enthalpy 0.330725 Eh
Thermal correction to Gibbs Free Energy 0.271436 Eh
Sum of electronic and zero-point Energies -875.141034 Eh
Sum of electronic and thermal Energies -875.125929 Eh
Sum of electronic and thermal Enthalpies -875.124984 Eh
Sum of electronic and thermal Free Energies -875.184274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9240 5.1470 -0.0137 12.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4210 -105.7693 -116.3604 -6.7542 0.0814 -0.0321

Report data Creative Commons License
This HTML file Creative Commons License