GENERAL INFO

Title: 000257348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O2
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: -806.764517859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 3.5772 0.0049 3.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6803 -105.8248 -114.8826 0.2002 -11.4670 -0.2169

JOB |

Energies

Energy Value Units
SCF Done: -806.764530653 Eh
Zero-point correction 0.357864 Eh
Thermal correction to Energy 0.379375 Eh
Thermal correction to Enthalpy 0.380320 Eh
Thermal correction to Gibbs Free Energy 0.308586 Eh
Sum of electronic and zero-point Energies -806.406666 Eh
Sum of electronic and thermal Energies -806.385155 Eh
Sum of electronic and thermal Enthalpies -806.384211 Eh
Sum of electronic and thermal Free Energies -806.455945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -3.5779 -0.0009 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8829 -106.2759 -114.6752 0.0110 11.6307 0.0043

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