GENERAL INFO

Title: 000203454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -848.180395626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0483 2.2121 2.4844 3.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2996 -124.4080 -126.5421 -2.5175 -0.4420 -7.5283

JOB |

Energies

Energy Value Units
SCF Done: -848.180339796 Eh
Zero-point correction 0.418041 Eh
Thermal correction to Energy 0.441346 Eh
Thermal correction to Enthalpy 0.442290 Eh
Thermal correction to Gibbs Free Energy 0.361542 Eh
Sum of electronic and zero-point Energies -847.762299 Eh
Sum of electronic and thermal Energies -847.738994 Eh
Sum of electronic and thermal Enthalpies -847.738049 Eh
Sum of electronic and thermal Free Energies -847.818798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5510 1.9851 2.8145 3.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1262 -123.5667 -125.8795 -1.6958 -1.0753 -6.6830

Report data Creative Commons License
This HTML file Creative Commons License