GENERAL INFO

Title: 000047041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -804.743904267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2039 -0.3336 1.8170 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9536 -91.4959 -93.8553 -2.3226 -3.0580 -6.0771

JOB |

Energies

Energy Value Units
SCF Done: -804.743889127 Eh
Zero-point correction 0.329498 Eh
Thermal correction to Energy 0.349265 Eh
Thermal correction to Enthalpy 0.350210 Eh
Thermal correction to Gibbs Free Energy 0.281172 Eh
Sum of electronic and zero-point Energies -804.414391 Eh
Sum of electronic and thermal Energies -804.394624 Eh
Sum of electronic and thermal Enthalpies -804.393680 Eh
Sum of electronic and thermal Free Energies -804.462718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9872 -0.4986 -2.2513 5.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9996 -89.5018 -95.8677 2.5841 2.4479 5.4348

Report data Creative Commons License
This HTML file Creative Commons License