GENERAL INFO

Title: 000251551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2
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: -882.827143045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7456 1.6773 1.5162 4.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3381 -121.7907 -117.7436 2.5521 2.1760 -2.3170

JOB |

Energies

Energy Value Units
SCF Done: -882.827137310 Eh
Zero-point correction 0.373266 Eh
Thermal correction to Energy 0.393695 Eh
Thermal correction to Enthalpy 0.394640 Eh
Thermal correction to Gibbs Free Energy 0.323359 Eh
Sum of electronic and zero-point Energies -882.453871 Eh
Sum of electronic and thermal Energies -882.433442 Eh
Sum of electronic and thermal Enthalpies -882.432498 Eh
Sum of electronic and thermal Free Energies -882.503778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5309 -2.0620 1.5556 4.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2279 -122.2879 -117.5372 1.7699 -1.6157 2.1894

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