GENERAL INFO

Title: 000040905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27761
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: -881.624596860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8789 0.8302 -0.3950 5.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5637 -108.5429 -122.0197 -10.7849 5.9920 -3.0808

JOB |

Energies

Energy Value Units
SCF Done: -881.624613282 Eh
Zero-point correction 0.349675 Eh
Thermal correction to Energy 0.370693 Eh
Thermal correction to Enthalpy 0.371638 Eh
Thermal correction to Gibbs Free Energy 0.296946 Eh
Sum of electronic and zero-point Energies -881.274939 Eh
Sum of electronic and thermal Energies -881.253920 Eh
Sum of electronic and thermal Enthalpies -881.252976 Eh
Sum of electronic and thermal Free Energies -881.327668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9438 0.1268 -0.2406 5.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8269 -105.1355 -122.3213 8.0141 1.9084 0.1687

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