GENERAL INFO

Title: 000031476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -806.766928948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5279 6.4466 -0.3556 6.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3388 -119.2398 -109.5601 9.4794 -3.6858 -3.1512

JOB |

Energies

Energy Value Units
SCF Done: -806.766943805 Eh
Zero-point correction 0.360945 Eh
Thermal correction to Energy 0.381057 Eh
Thermal correction to Enthalpy 0.382001 Eh
Thermal correction to Gibbs Free Energy 0.312171 Eh
Sum of electronic and zero-point Energies -806.405999 Eh
Sum of electronic and thermal Energies -806.385887 Eh
Sum of electronic and thermal Enthalpies -806.384943 Eh
Sum of electronic and thermal Free Energies -806.454773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4710 -6.4663 -0.2046 6.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4596 -119.8828 -109.8659 9.5702 2.7358 3.0030

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