GENERAL INFO

Title: 000231916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O
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: -783.321445317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8865 0.0772 0.9555 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7184 -96.3719 -112.1129 -1.5888 -7.3669 1.2047

JOB |

Energies

Energy Value Units
SCF Done: -783.321465485 Eh
Zero-point correction 0.309216 Eh
Thermal correction to Energy 0.327320 Eh
Thermal correction to Enthalpy 0.328264 Eh
Thermal correction to Gibbs Free Energy 0.261839 Eh
Sum of electronic and zero-point Energies -783.012250 Eh
Sum of electronic and thermal Energies -782.994146 Eh
Sum of electronic and thermal Enthalpies -782.993201 Eh
Sum of electronic and thermal Free Energies -783.059627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8783 0.3003 -0.9372 3.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3982 -96.1500 -112.2219 1.6128 -6.8520 -1.6800

Report data Creative Commons License
This HTML file Creative Commons License