GENERAL INFO

Title: 000118417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -806.533014496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0981 0.9635 -0.5408 3.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6825 -97.7202 -112.9598 -4.3218 -2.4760 1.4326

JOB |

Energies

Energy Value Units
SCF Done: -806.533040653 Eh
Zero-point correction 0.351112 Eh
Thermal correction to Energy 0.368933 Eh
Thermal correction to Enthalpy 0.369877 Eh
Thermal correction to Gibbs Free Energy 0.302876 Eh
Sum of electronic and zero-point Energies -806.181928 Eh
Sum of electronic and thermal Energies -806.164108 Eh
Sum of electronic and thermal Enthalpies -806.163163 Eh
Sum of electronic and thermal Free Energies -806.230165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1335 -0.9033 -0.4250 3.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1247 -97.7747 -112.8520 -3.2900 2.9423 -2.3808

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