GENERAL INFO

Title: 000047068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.481800147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3375 2.2883 0.4879 9.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7583 -75.7016 -95.4286 18.3367 3.1070 1.5182

JOB |

Energies

Energy Value Units
SCF Done: -765.481762906 Eh
Zero-point correction 0.302307 Eh
Thermal correction to Energy 0.320288 Eh
Thermal correction to Enthalpy 0.321232 Eh
Thermal correction to Gibbs Free Energy 0.254373 Eh
Sum of electronic and zero-point Energies -765.179455 Eh
Sum of electronic and thermal Energies -765.161475 Eh
Sum of electronic and thermal Enthalpies -765.160531 Eh
Sum of electronic and thermal Free Energies -765.227390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0906 -1.9036 0.1377 9.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4218 -75.2485 -95.5460 -18.5830 0.8605 0.5821

Report data Creative Commons License
This HTML file Creative Commons License