GENERAL INFO

Title: 000149747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1105.14593925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5147 -2.6114 0.4858 3.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8387 -137.3896 -151.1282 5.5464 3.9077 16.7381

JOB |

Energies

Energy Value Units
SCF Done: -1105.14594190 Eh
Zero-point correction 0.379724 Eh
Thermal correction to Energy 0.402921 Eh
Thermal correction to Enthalpy 0.403865 Eh
Thermal correction to Gibbs Free Energy 0.325110 Eh
Sum of electronic and zero-point Energies -1104.766218 Eh
Sum of electronic and thermal Energies -1104.743021 Eh
Sum of electronic and thermal Enthalpies -1104.742077 Eh
Sum of electronic and thermal Free Energies -1104.820832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7047 -3.0135 -1.1814 3.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6931 -127.8406 -158.7608 -2.2987 -0.7913 -11.0943

Report data Creative Commons License
This HTML file Creative Commons License