GENERAL INFO

Title: 000058186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 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: -858.464014527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1312 -0.1723 -1.5205 2.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7230 -116.2128 -116.4712 7.6468 -1.8250 -6.4011

JOB |

Energies

Energy Value Units
SCF Done: -858.464034378 Eh
Zero-point correction 0.310840 Eh
Thermal correction to Energy 0.331347 Eh
Thermal correction to Enthalpy 0.332291 Eh
Thermal correction to Gibbs Free Energy 0.256112 Eh
Sum of electronic and zero-point Energies -858.153194 Eh
Sum of electronic and thermal Energies -858.132688 Eh
Sum of electronic and thermal Enthalpies -858.131744 Eh
Sum of electronic and thermal Free Energies -858.207922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0316 0.7770 1.4683 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4925 -122.0320 -112.5823 -5.0587 4.1675 -3.0380

Report data Creative Commons License
This HTML file Creative Commons License