GENERAL INFO

Title: 000242465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.710788333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4146 -0.2162 -3.8333 6.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2481 -114.7509 -107.5548 -1.7248 23.4678 -1.2573

JOB |

Energies

Energy Value Units
SCF Done: -769.710747158 Eh
Zero-point correction 0.362444 Eh
Thermal correction to Energy 0.382634 Eh
Thermal correction to Enthalpy 0.383578 Eh
Thermal correction to Gibbs Free Energy 0.313497 Eh
Sum of electronic and zero-point Energies -769.348303 Eh
Sum of electronic and thermal Energies -769.328113 Eh
Sum of electronic and thermal Enthalpies -769.327169 Eh
Sum of electronic and thermal Free Energies -769.397250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5434 3.5279 0.9423 6.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0962 -106.8466 -113.6011 -21.6608 -8.8371 3.1462

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