GENERAL INFO

Title: 000183844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 1
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: -730.462348216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7215 4.2344 -0.9609 4.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8615 -101.2773 -108.5375 -11.8862 3.1539 -0.3416

JOB |

Energies

Energy Value Units
SCF Done: -730.462288677 Eh
Zero-point correction 0.334521 Eh
Thermal correction to Energy 0.354083 Eh
Thermal correction to Enthalpy 0.355027 Eh
Thermal correction to Gibbs Free Energy 0.285298 Eh
Sum of electronic and zero-point Energies -730.127767 Eh
Sum of electronic and thermal Energies -730.108206 Eh
Sum of electronic and thermal Enthalpies -730.107262 Eh
Sum of electronic and thermal Free Energies -730.176990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7774 4.3106 0.2764 4.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5811 -101.6213 -108.3317 11.9679 1.8841 -0.1834

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