GENERAL INFO

Title: 000285670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O2
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: -844.794007480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4327 -6.4661 2.3342 6.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3295 -116.7182 -113.0788 4.7042 10.8033 2.2226

JOB |

Energies

Energy Value Units
SCF Done: -844.793999466 Eh
Zero-point correction 0.377342 Eh
Thermal correction to Energy 0.393255 Eh
Thermal correction to Enthalpy 0.394199 Eh
Thermal correction to Gibbs Free Energy 0.335627 Eh
Sum of electronic and zero-point Energies -844.416658 Eh
Sum of electronic and thermal Energies -844.400745 Eh
Sum of electronic and thermal Enthalpies -844.399800 Eh
Sum of electronic and thermal Free Energies -844.458372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5801 6.4082 2.4586 6.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2872 -117.0366 -113.1348 5.4480 -10.4900 -2.3877

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