GENERAL INFO

Title: 000116105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89874
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: -829.161736604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0721 2.8517 -0.6272 16.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8175 -93.4324 -109.2131 -21.8852 5.3562 -3.4824

JOB |

Energies

Energy Value Units
SCF Done: -829.161663880 Eh
Zero-point correction 0.391222 Eh
Thermal correction to Energy 0.412099 Eh
Thermal correction to Enthalpy 0.413043 Eh
Thermal correction to Gibbs Free Energy 0.339582 Eh
Sum of electronic and zero-point Energies -828.770442 Eh
Sum of electronic and thermal Energies -828.749565 Eh
Sum of electronic and thermal Enthalpies -828.748621 Eh
Sum of electronic and thermal Free Energies -828.822082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4552 -2.6657 -0.0156 16.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.6424 -92.5627 -109.9585 -22.4301 -0.0678 -0.0337

Report data Creative Commons License
This HTML file Creative Commons License