GENERAL INFO

Title: 000227719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O3
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: -998.458160883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2667 2.7611 0.3723 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8892 -127.5051 -137.8842 -20.3485 -2.3995 3.1538

JOB |

Energies

Energy Value Units
SCF Done: -998.458101588 Eh
Zero-point correction 0.428385 Eh
Thermal correction to Energy 0.453513 Eh
Thermal correction to Enthalpy 0.454457 Eh
Thermal correction to Gibbs Free Energy 0.363566 Eh
Sum of electronic and zero-point Energies -998.029717 Eh
Sum of electronic and thermal Energies -998.004589 Eh
Sum of electronic and thermal Enthalpies -998.003645 Eh
Sum of electronic and thermal Free Energies -998.094536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2040 -2.0465 0.5664 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3375 -115.5472 -137.7946 -9.1174 2.2740 -4.1306

Report data Creative Commons License
This HTML file Creative Commons License