GENERAL INFO

Title: 000275376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2
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: -843.599551288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6734 0.6631 -1.0487 1.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0863 -95.2258 -114.8007 4.1986 2.7961 -0.6266

JOB |

Energies

Energy Value Units
SCF Done: -843.599531982 Eh
Zero-point correction 0.343271 Eh
Thermal correction to Energy 0.364071 Eh
Thermal correction to Enthalpy 0.365015 Eh
Thermal correction to Gibbs Free Energy 0.287789 Eh
Sum of electronic and zero-point Energies -843.256261 Eh
Sum of electronic and thermal Energies -843.235461 Eh
Sum of electronic and thermal Enthalpies -843.234517 Eh
Sum of electronic and thermal Free Energies -843.311743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7596 -0.6889 -0.9701 1.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3215 -94.8033 -115.2128 3.4728 -2.4998 -0.4596

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