GENERAL INFO

Title: 000149196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 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: -1065.97473988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4358 -4.1491 2.4625 5.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4553 -119.7422 -144.4427 -0.5455 3.7605 -4.7978

JOB |

Energies

Energy Value Units
SCF Done: -1065.97473680 Eh
Zero-point correction 0.351620 Eh
Thermal correction to Energy 0.372838 Eh
Thermal correction to Enthalpy 0.373782 Eh
Thermal correction to Gibbs Free Energy 0.301066 Eh
Sum of electronic and zero-point Energies -1065.623117 Eh
Sum of electronic and thermal Energies -1065.601899 Eh
Sum of electronic and thermal Enthalpies -1065.600955 Eh
Sum of electronic and thermal Free Energies -1065.673671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4693 -5.3233 0.8073 5.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6795 -118.5973 -144.2616 -3.5706 3.0940 3.1091

Report data Creative Commons License
This HTML file Creative Commons License