GENERAL INFO

Title: 000018492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -766.324428408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2868 -0.4727 2.8745 3.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3943 -97.3960 -105.9033 2.9130 -10.2883 3.5785

JOB |

Energies

Energy Value Units
SCF Done: -766.324448114 Eh
Zero-point correction 0.309955 Eh
Thermal correction to Energy 0.328961 Eh
Thermal correction to Enthalpy 0.329905 Eh
Thermal correction to Gibbs Free Energy 0.261183 Eh
Sum of electronic and zero-point Energies -766.014493 Eh
Sum of electronic and thermal Energies -765.995487 Eh
Sum of electronic and thermal Enthalpies -765.994543 Eh
Sum of electronic and thermal Free Energies -766.063265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2397 -0.5104 -2.8889 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7412 -97.4284 -106.2199 -2.8428 -9.8529 -3.5634

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