GENERAL INFO

Title: 000273818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO3
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: -905.153789173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6811 -1.7769 -0.1496 5.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3237 -142.0316 -120.5424 -3.8637 -2.4394 -0.5256

JOB |

Energies

Energy Value Units
SCF Done: -905.153782379 Eh
Zero-point correction 0.411264 Eh
Thermal correction to Energy 0.431123 Eh
Thermal correction to Enthalpy 0.432067 Eh
Thermal correction to Gibbs Free Energy 0.363148 Eh
Sum of electronic and zero-point Energies -904.742518 Eh
Sum of electronic and thermal Energies -904.722660 Eh
Sum of electronic and thermal Enthalpies -904.721715 Eh
Sum of electronic and thermal Free Energies -904.790634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8225 1.3552 0.0520 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6894 -142.6480 -120.6516 -1.7734 2.1943 -1.0542

Report data Creative Commons License
This HTML file Creative Commons License