GENERAL INFO

Title: 000187697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111349
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: -806.746186995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9173 -1.5066 2.3385 5.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6960 -100.5646 -125.2617 11.2345 9.0044 -2.5866

JOB |

Energies

Energy Value Units
SCF Done: -806.746068903 Eh
Zero-point correction 0.359327 Eh
Thermal correction to Energy 0.380750 Eh
Thermal correction to Enthalpy 0.381694 Eh
Thermal correction to Gibbs Free Energy 0.305044 Eh
Sum of electronic and zero-point Energies -806.386742 Eh
Sum of electronic and thermal Energies -806.365319 Eh
Sum of electronic and thermal Enthalpies -806.364375 Eh
Sum of electronic and thermal Free Energies -806.441025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4818 -2.3999 -2.4641 5.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9553 -96.6202 -125.8065 -9.1969 8.9866 1.2263

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