GENERAL INFO

Title: 000247454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.315654927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8171 -1.0821 0.0339 1.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8613 -64.5202 -64.1245 3.6855 3.6424 -2.9046

JOB |

Energies

Energy Value Units
SCF Done: -480.315648639 Eh
Zero-point correction 0.215167 Eh
Thermal correction to Energy 0.227783 Eh
Thermal correction to Enthalpy 0.228727 Eh
Thermal correction to Gibbs Free Energy 0.174398 Eh
Sum of electronic and zero-point Energies -480.100482 Eh
Sum of electronic and thermal Energies -480.087866 Eh
Sum of electronic and thermal Enthalpies -480.086922 Eh
Sum of electronic and thermal Free Energies -480.141250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8317 -1.0715 0.0087 1.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8469 -64.4055 -64.3332 3.7482 3.4797 -2.9508

Report data Creative Commons License
This HTML file Creative Commons License