GENERAL INFO

Title: 000125601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -820.340639979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7148 -3.0878 -0.9687 5.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5320 -107.7288 -105.0624 -2.4500 7.4646 4.2910

JOB |

Energies

Energy Value Units
SCF Done: -820.340629143 Eh
Zero-point correction 0.303982 Eh
Thermal correction to Energy 0.323332 Eh
Thermal correction to Enthalpy 0.324276 Eh
Thermal correction to Gibbs Free Energy 0.252677 Eh
Sum of electronic and zero-point Energies -820.036647 Eh
Sum of electronic and thermal Energies -820.017297 Eh
Sum of electronic and thermal Enthalpies -820.016353 Eh
Sum of electronic and thermal Free Energies -820.087952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8353 3.0438 -0.2497 5.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7187 -105.5680 -107.2736 -1.2387 -7.9179 -4.7544

Report data Creative Commons License
This HTML file Creative Commons License