GENERAL INFO

Title: 000288754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O
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: -691.132452631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0702 -1.9475 -1.4057 2.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9084 -93.2125 -95.0513 3.2819 1.8560 2.7024

JOB |

Energies

Energy Value Units
SCF Done: -691.132460318 Eh
Zero-point correction 0.308420 Eh
Thermal correction to Energy 0.324430 Eh
Thermal correction to Enthalpy 0.325374 Eh
Thermal correction to Gibbs Free Energy 0.265314 Eh
Sum of electronic and zero-point Energies -690.824041 Eh
Sum of electronic and thermal Energies -690.808030 Eh
Sum of electronic and thermal Enthalpies -690.807086 Eh
Sum of electronic and thermal Free Energies -690.867147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4268 2.1820 0.3388 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5161 -92.7480 -96.9753 2.7366 0.2723 0.4225

Report data Creative Commons License
This HTML file Creative Commons License