GENERAL INFO

Title: 000058602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 1
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: -691.139013177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4087 0.7900 0.4780 1.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1189 -86.4969 -97.8369 8.5665 2.9967 4.4063

JOB |

Energies

Energy Value Units
SCF Done: -691.138988013 Eh
Zero-point correction 0.305830 Eh
Thermal correction to Energy 0.323825 Eh
Thermal correction to Enthalpy 0.324769 Eh
Thermal correction to Gibbs Free Energy 0.254255 Eh
Sum of electronic and zero-point Energies -690.833158 Eh
Sum of electronic and thermal Energies -690.815163 Eh
Sum of electronic and thermal Enthalpies -690.814219 Eh
Sum of electronic and thermal Free Energies -690.884733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4926 -0.8797 0.0684 1.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1421 -83.7783 -99.1783 8.1435 -1.0519 -1.1831

Report data Creative Commons License
This HTML file Creative Commons License