GENERAL INFO

Title: 000022673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18992
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: -828.750416517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5313 -0.2315 -0.6960 0.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0927 -108.9120 -119.0617 2.7419 -0.7705 3.2435

JOB |

Energies

Energy Value Units
SCF Done: -828.750409102 Eh
Zero-point correction 0.378939 Eh
Thermal correction to Energy 0.399875 Eh
Thermal correction to Enthalpy 0.400819 Eh
Thermal correction to Gibbs Free Energy 0.327881 Eh
Sum of electronic and zero-point Energies -828.371470 Eh
Sum of electronic and thermal Energies -828.350534 Eh
Sum of electronic and thermal Enthalpies -828.349590 Eh
Sum of electronic and thermal Free Energies -828.422528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5362 0.2037 0.7009 0.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1711 -109.1712 -118.8378 -2.7518 0.7864 3.5895

Report data Creative Commons License
This HTML file Creative Commons License