GENERAL INFO

Title: 000201850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -843.601664444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8342 -0.5663 1.5497 1.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9767 -119.0808 -105.9864 -0.9209 -1.4244 13.4565

JOB |

Energies

Energy Value Units
SCF Done: -843.601620909 Eh
Zero-point correction 0.346934 Eh
Thermal correction to Energy 0.366128 Eh
Thermal correction to Enthalpy 0.367072 Eh
Thermal correction to Gibbs Free Energy 0.297404 Eh
Sum of electronic and zero-point Energies -843.254686 Eh
Sum of electronic and thermal Energies -843.235493 Eh
Sum of electronic and thermal Enthalpies -843.234549 Eh
Sum of electronic and thermal Free Energies -843.304217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9120 0.4516 -1.5434 1.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3673 -101.9785 -123.0251 1.1932 -1.9521 -10.4477

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