GENERAL INFO

Title: 000148418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 6 O 2
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: -1175.38686722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4826 -4.3919 0.0509 6.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3563 -126.1057 -161.0059 62.4956 1.9030 -0.4815

JOB |

Energies

Energy Value Units
SCF Done: -1175.38686698 Eh
Zero-point correction 0.360570 Eh
Thermal correction to Energy 0.386360 Eh
Thermal correction to Enthalpy 0.387305 Eh
Thermal correction to Gibbs Free Energy 0.301389 Eh
Sum of electronic and zero-point Energies -1175.026297 Eh
Sum of electronic and thermal Energies -1175.000507 Eh
Sum of electronic and thermal Enthalpies -1174.999562 Eh
Sum of electronic and thermal Free Energies -1175.085478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4476 -4.4252 0.1452 6.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1664 -126.6472 -160.9654 62.6377 1.6019 -0.0220

Report data Creative Commons License
This HTML file Creative Commons License