GENERAL INFO

Title: 000009657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -829.126134877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1200 -6.7438 -0.4341 12.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7818 -73.6469 -103.8400 -15.1798 -13.7687 -0.5803

JOB |

Energies

Energy Value Units
SCF Done: -829.126101806 Eh
Zero-point correction 0.390669 Eh
Thermal correction to Energy 0.412674 Eh
Thermal correction to Enthalpy 0.413618 Eh
Thermal correction to Gibbs Free Energy 0.339357 Eh
Sum of electronic and zero-point Energies -828.735432 Eh
Sum of electronic and thermal Energies -828.713428 Eh
Sum of electronic and thermal Enthalpies -828.712483 Eh
Sum of electronic and thermal Free Energies -828.786745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1208 -6.8296 -0.3847 11.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3937 -73.2966 -104.3489 -13.9536 -13.1083 0.2851

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