GENERAL INFO

Title: 000112675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -841.476659893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8860 -6.0422 3.6798 7.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7616 -103.5866 -105.8187 8.6129 6.9293 -4.5420

JOB |

Energies

Energy Value Units
SCF Done: -841.476661934 Eh
Zero-point correction 0.315970 Eh
Thermal correction to Energy 0.335749 Eh
Thermal correction to Enthalpy 0.336693 Eh
Thermal correction to Gibbs Free Energy 0.265911 Eh
Sum of electronic and zero-point Energies -841.160692 Eh
Sum of electronic and thermal Energies -841.140913 Eh
Sum of electronic and thermal Enthalpies -841.139968 Eh
Sum of electronic and thermal Free Energies -841.210750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7581 6.3488 3.2341 7.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4941 -104.2800 -106.9142 9.1541 -6.9418 4.4311

Report data Creative Commons License
This HTML file Creative Commons License