GENERAL INFO

Title: 000215809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.440719630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8691 2.7809 -1.7103 4.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2921 -107.6671 -102.8714 5.6346 -4.2078 8.9338

JOB |

Energies

Energy Value Units
SCF Done: -730.440650505 Eh
Zero-point correction 0.335690 Eh
Thermal correction to Energy 0.353397 Eh
Thermal correction to Enthalpy 0.354341 Eh
Thermal correction to Gibbs Free Energy 0.287988 Eh
Sum of electronic and zero-point Energies -730.104961 Eh
Sum of electronic and thermal Energies -730.087253 Eh
Sum of electronic and thermal Enthalpies -730.086309 Eh
Sum of electronic and thermal Free Energies -730.152662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6142 1.4198 -3.7777 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4274 -100.0447 -112.6522 0.0076 -0.2050 8.3561

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