GENERAL INFO

Title: 000297807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O2
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: -846.006357610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1028 -4.0680 1.3769 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3472 -117.9325 -116.1208 21.3234 -8.6585 0.4039

JOB |

Energies

Energy Value Units
SCF Done: -846.006372615 Eh
Zero-point correction 0.393305 Eh
Thermal correction to Energy 0.413248 Eh
Thermal correction to Enthalpy 0.414192 Eh
Thermal correction to Gibbs Free Energy 0.342340 Eh
Sum of electronic and zero-point Energies -845.613068 Eh
Sum of electronic and thermal Energies -845.593125 Eh
Sum of electronic and thermal Enthalpies -845.592181 Eh
Sum of electronic and thermal Free Energies -845.664033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0671 -4.3102 -0.1277 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0038 -118.5918 -116.0793 23.0241 -0.6752 -0.3852

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