GENERAL INFO

Title: 000294306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N2O2
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: -847.153378042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5510 -2.2946 3.1946 3.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5728 -112.5002 -117.7488 -2.2920 5.5958 3.4201

JOB |

Energies

Energy Value Units
SCF Done: -847.153261044 Eh
Zero-point correction 0.411578 Eh
Thermal correction to Energy 0.433037 Eh
Thermal correction to Enthalpy 0.433981 Eh
Thermal correction to Gibbs Free Energy 0.356114 Eh
Sum of electronic and zero-point Energies -846.741683 Eh
Sum of electronic and thermal Energies -846.720224 Eh
Sum of electronic and thermal Enthalpies -846.719280 Eh
Sum of electronic and thermal Free Energies -846.797147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5551 -1.5127 -3.6304 3.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5987 -111.4310 -118.9369 1.0598 5.9352 -2.1174

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