GENERAL INFO

Title: 000029751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.699602923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4267 -1.1940 -1.8753 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0874 -120.2567 -123.4584 16.6151 2.7724 -4.6400

JOB |

Energies

Energy Value Units
SCF Done: -881.699567426 Eh
Zero-point correction 0.352432 Eh
Thermal correction to Energy 0.373087 Eh
Thermal correction to Enthalpy 0.374031 Eh
Thermal correction to Gibbs Free Energy 0.299592 Eh
Sum of electronic and zero-point Energies -881.347136 Eh
Sum of electronic and thermal Energies -881.326481 Eh
Sum of electronic and thermal Enthalpies -881.325537 Eh
Sum of electronic and thermal Free Energies -881.399975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5844 1.3266 -1.4416 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1945 -119.2945 -119.9423 19.0786 3.2256 5.3908

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