GENERAL INFO

Title: 000059519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -805.950340872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5175 6.6359 1.0097 6.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3450 -68.9667 -105.2172 6.0286 -5.6229 -9.2139

JOB |

Energies

Energy Value Units
SCF Done: -805.950389470 Eh
Zero-point correction 0.352022 Eh
Thermal correction to Energy 0.372600 Eh
Thermal correction to Enthalpy 0.373544 Eh
Thermal correction to Gibbs Free Energy 0.301792 Eh
Sum of electronic and zero-point Energies -805.598367 Eh
Sum of electronic and thermal Energies -805.577789 Eh
Sum of electronic and thermal Enthalpies -805.576845 Eh
Sum of electronic and thermal Free Energies -805.648598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1152 5.7848 -2.0548 6.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8420 -69.8243 -106.4476 -6.7440 -4.7490 4.9860

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