GENERAL INFO

Title: 000234051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.400225177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1589 -1.1578 0.9075 1.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1158 -96.4646 -105.9148 6.5480 -7.1448 2.4227

JOB |

Energies

Energy Value Units
SCF Done: -730.400239987 Eh
Zero-point correction 0.337434 Eh
Thermal correction to Energy 0.355221 Eh
Thermal correction to Enthalpy 0.356165 Eh
Thermal correction to Gibbs Free Energy 0.289163 Eh
Sum of electronic and zero-point Energies -730.062806 Eh
Sum of electronic and thermal Energies -730.045019 Eh
Sum of electronic and thermal Enthalpies -730.044075 Eh
Sum of electronic and thermal Free Energies -730.111077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1607 1.1286 -0.9435 1.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1019 -96.4079 -105.8962 -6.2010 7.0174 2.0779

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