GENERAL INFO

Title: 000110872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88796
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: -881.670885607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5302 0.8639 3.7906 5.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9812 -109.3520 -121.3035 6.4902 3.0395 -0.3587

JOB |

Energies

Energy Value Units
SCF Done: -881.670880897 Eh
Zero-point correction 0.354710 Eh
Thermal correction to Energy 0.373409 Eh
Thermal correction to Enthalpy 0.374354 Eh
Thermal correction to Gibbs Free Energy 0.306297 Eh
Sum of electronic and zero-point Energies -881.316171 Eh
Sum of electronic and thermal Energies -881.297471 Eh
Sum of electronic and thermal Enthalpies -881.296527 Eh
Sum of electronic and thermal Free Energies -881.364584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5570 -0.8549 3.7676 5.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5695 -109.4513 -121.5507 6.4399 -2.4948 -0.0043

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