GENERAL INFO

Title: 000286157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178724
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: -844.825641531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1654 -0.5345 0.0670 5.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6326 -112.6028 -114.7824 12.7318 -7.6382 -4.6567

JOB |

Energies

Energy Value Units
SCF Done: -844.825554368 Eh
Zero-point correction 0.366367 Eh
Thermal correction to Energy 0.386785 Eh
Thermal correction to Enthalpy 0.387729 Eh
Thermal correction to Gibbs Free Energy 0.317220 Eh
Sum of electronic and zero-point Energies -844.459187 Eh
Sum of electronic and thermal Energies -844.438769 Eh
Sum of electronic and thermal Enthalpies -844.437825 Eh
Sum of electronic and thermal Free Energies -844.508335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1495 -0.6619 0.1286 5.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4313 -110.0425 -118.1765 14.9505 2.8500 0.2970

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