GENERAL INFO

Title: 000299889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187726
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: -844.820619809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0539 0.5099 0.0108 0.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7641 -112.6536 -120.6509 -3.9958 -12.6350 -0.6027

JOB |

Energies

Energy Value Units
SCF Done: -844.820539037 Eh
Zero-point correction 0.369732 Eh
Thermal correction to Energy 0.390026 Eh
Thermal correction to Enthalpy 0.390970 Eh
Thermal correction to Gibbs Free Energy 0.320843 Eh
Sum of electronic and zero-point Energies -844.450807 Eh
Sum of electronic and thermal Energies -844.430513 Eh
Sum of electronic and thermal Enthalpies -844.429569 Eh
Sum of electronic and thermal Free Energies -844.499696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0875 0.5036 0.0313 0.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1983 -113.3776 -121.4687 3.5163 -10.9995 2.2400

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