GENERAL INFO

Title: 000017564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -828.822325792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7871 0.0069 -1.7828 1.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6917 -109.0258 -122.3660 0.1987 -8.4084 -0.1272

JOB |

Energies

Energy Value Units
SCF Done: -828.822325493 Eh
Zero-point correction 0.376674 Eh
Thermal correction to Energy 0.397682 Eh
Thermal correction to Enthalpy 0.398626 Eh
Thermal correction to Gibbs Free Energy 0.327764 Eh
Sum of electronic and zero-point Energies -828.445652 Eh
Sum of electronic and thermal Energies -828.424643 Eh
Sum of electronic and thermal Enthalpies -828.423699 Eh
Sum of electronic and thermal Free Energies -828.494561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7908 -0.0020 -1.7812 1.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6566 -109.0282 -122.2547 -0.0097 -8.3800 0.0016

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