GENERAL INFO

Title: 000045992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.708357953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6885 -7.0244 1.3672 8.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3696 -54.5395 -98.5542 0.5956 4.6536 9.2746

JOB |

Energies

Energy Value Units
SCF Done: -766.708403837 Eh
Zero-point correction 0.324978 Eh
Thermal correction to Energy 0.343984 Eh
Thermal correction to Enthalpy 0.344928 Eh
Thermal correction to Gibbs Free Energy 0.276804 Eh
Sum of electronic and zero-point Energies -766.383426 Eh
Sum of electronic and thermal Energies -766.364420 Eh
Sum of electronic and thermal Enthalpies -766.363476 Eh
Sum of electronic and thermal Free Energies -766.431600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8578 7.0861 -1.6851 7.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7640 -54.7049 -98.7422 -1.8511 -4.6303 8.0545

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