GENERAL INFO

Title: 000191018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.570759761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1293 -1.9036 -1.1024 2.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4930 -117.6610 -112.6626 -3.2691 -5.8346 -7.7959

JOB |

Energies

Energy Value Units
SCF Done: -827.570686605 Eh
Zero-point correction 0.356122 Eh
Thermal correction to Energy 0.375994 Eh
Thermal correction to Enthalpy 0.376939 Eh
Thermal correction to Gibbs Free Energy 0.305992 Eh
Sum of electronic and zero-point Energies -827.214565 Eh
Sum of electronic and thermal Energies -827.194692 Eh
Sum of electronic and thermal Enthalpies -827.193748 Eh
Sum of electronic and thermal Free Energies -827.264695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5234 0.6589 -2.0371 2.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1497 -109.8631 -121.8809 3.7448 -1.6628 6.8667

Report data Creative Commons License
This HTML file Creative Commons License