GENERAL INFO

Title: 000233352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.640710314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1700 1.6137 -1.0567 2.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9705 -111.5091 -106.4771 9.2520 -11.4884 3.2531

JOB |

Energies

Energy Value Units
SCF Done: -769.640467652 Eh
Zero-point correction 0.365251 Eh
Thermal correction to Energy 0.383921 Eh
Thermal correction to Enthalpy 0.384865 Eh
Thermal correction to Gibbs Free Energy 0.316337 Eh
Sum of electronic and zero-point Energies -769.275217 Eh
Sum of electronic and thermal Energies -769.256546 Eh
Sum of electronic and thermal Enthalpies -769.255602 Eh
Sum of electronic and thermal Free Energies -769.324130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2044 1.4608 1.2264 2.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5954 -110.3029 -108.6783 -7.1849 -11.9308 -4.0280

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