GENERAL INFO

Title: 000201754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 3
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: -919.949353270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4870 0.5342 2.5113 4.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3237 -123.9929 -123.1836 -2.7430 -4.6167 -1.6589

JOB |

Energies

Energy Value Units
SCF Done: -919.949355535 Eh
Zero-point correction 0.371673 Eh
Thermal correction to Energy 0.393953 Eh
Thermal correction to Enthalpy 0.394897 Eh
Thermal correction to Gibbs Free Energy 0.316841 Eh
Sum of electronic and zero-point Energies -919.577682 Eh
Sum of electronic and thermal Energies -919.555403 Eh
Sum of electronic and thermal Enthalpies -919.554458 Eh
Sum of electronic and thermal Free Energies -919.632515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6387 2.1394 0.9635 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8088 -122.5376 -124.2484 6.7774 0.5493 -1.5075

Report data Creative Commons License
This HTML file Creative Commons License