GENERAL INFO

Title: 000192260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 1
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: -752.436597373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3886 -0.4227 -1.0405 1.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9865 -101.3464 -109.2475 -6.4841 -3.4810 3.3543

JOB |

Energies

Energy Value Units
SCF Done: -752.436546148 Eh
Zero-point correction 0.356209 Eh
Thermal correction to Energy 0.373514 Eh
Thermal correction to Enthalpy 0.374459 Eh
Thermal correction to Gibbs Free Energy 0.310830 Eh
Sum of electronic and zero-point Energies -752.080337 Eh
Sum of electronic and thermal Energies -752.063032 Eh
Sum of electronic and thermal Enthalpies -752.062088 Eh
Sum of electronic and thermal Free Energies -752.125716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3595 -0.5221 -1.0339 1.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5468 -100.9903 -109.5522 -6.8463 -3.2417 2.4313

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