GENERAL INFO

Title: 000023596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -753.609517973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9367 -0.8310 2.0276 2.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7356 -116.0977 -110.6444 1.1525 -3.8639 1.2992

JOB |

Energies

Energy Value Units
SCF Done: -753.609530713 Eh
Zero-point correction 0.372573 Eh
Thermal correction to Energy 0.394176 Eh
Thermal correction to Enthalpy 0.395121 Eh
Thermal correction to Gibbs Free Energy 0.318870 Eh
Sum of electronic and zero-point Energies -753.236957 Eh
Sum of electronic and thermal Energies -753.215354 Eh
Sum of electronic and thermal Enthalpies -753.214410 Eh
Sum of electronic and thermal Free Energies -753.290661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9550 0.7531 2.0491 2.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8272 -116.0666 -110.8773 0.9973 4.0614 -1.6598

Report data Creative Commons License
This HTML file Creative Commons License