GENERAL INFO

Title: 000026657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16837
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: -691.199497888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0448 0.6283 -2.1759 3.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8813 -98.1212 -93.1238 1.5239 -8.4925 7.0621

JOB |

Energies

Energy Value Units
SCF Done: -691.199450866 Eh
Zero-point correction 0.308858 Eh
Thermal correction to Energy 0.326205 Eh
Thermal correction to Enthalpy 0.327149 Eh
Thermal correction to Gibbs Free Energy 0.261319 Eh
Sum of electronic and zero-point Energies -690.890593 Eh
Sum of electronic and thermal Energies -690.873246 Eh
Sum of electronic and thermal Enthalpies -690.872302 Eh
Sum of electronic and thermal Free Energies -690.938132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9697 -1.6287 -1.7120 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6597 -98.1113 -92.7646 -4.2416 -9.6082 2.2380

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