GENERAL INFO

Title: 000201503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119524
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: -881.703193992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9624 2.0230 3.5552 4.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2899 -108.0872 -124.2261 15.8991 25.0580 -0.7746

JOB |

Energies

Energy Value Units
SCF Done: -881.703212766 Eh
Zero-point correction 0.355604 Eh
Thermal correction to Energy 0.373268 Eh
Thermal correction to Enthalpy 0.374212 Eh
Thermal correction to Gibbs Free Energy 0.305974 Eh
Sum of electronic and zero-point Energies -881.347608 Eh
Sum of electronic and thermal Energies -881.329945 Eh
Sum of electronic and thermal Enthalpies -881.329001 Eh
Sum of electronic and thermal Free Energies -881.397238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9520 2.2899 3.3955 4.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6313 -108.3324 -124.1015 17.5389 23.4061 -1.9851

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