GENERAL INFO

Title: 000138543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 2
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: -690.260504762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2079 -0.1685 -1.1505 1.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4100 -112.6328 -92.2612 12.2253 -0.6199 -2.4226

JOB |

Energies

Energy Value Units
SCF Done: -690.260515445 Eh
Zero-point correction 0.301332 Eh
Thermal correction to Energy 0.318188 Eh
Thermal correction to Enthalpy 0.319132 Eh
Thermal correction to Gibbs Free Energy 0.255849 Eh
Sum of electronic and zero-point Energies -689.959184 Eh
Sum of electronic and thermal Energies -689.942328 Eh
Sum of electronic and thermal Enthalpies -689.941383 Eh
Sum of electronic and thermal Free Energies -690.004667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2851 -0.1638 1.1342 1.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3957 -113.4940 -91.4368 -10.9254 0.2441 1.6207

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