GENERAL INFO

Title: 000158279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97143
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: -753.622037898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6541 0.4047 1.5437 1.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1758 -119.2549 -108.6931 6.1176 1.1765 -7.0890

JOB |

Energies

Energy Value Units
SCF Done: -753.622166269 Eh
Zero-point correction 0.381368 Eh
Thermal correction to Energy 0.397402 Eh
Thermal correction to Enthalpy 0.398346 Eh
Thermal correction to Gibbs Free Energy 0.340337 Eh
Sum of electronic and zero-point Energies -753.240799 Eh
Sum of electronic and thermal Energies -753.224764 Eh
Sum of electronic and thermal Enthalpies -753.223820 Eh
Sum of electronic and thermal Free Energies -753.281829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5983 -0.4823 -1.5439 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3468 -120.6710 -109.0318 -3.3466 0.0274 -7.3747

Report data Creative Commons License
This HTML file Creative Commons License