GENERAL INFO

Title: 000290371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2
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: -805.535375746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3812 -0.0342 -2.2388 2.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1474 -102.1965 -105.9549 3.6163 -6.3093 0.5617

JOB |

Energies

Energy Value Units
SCF Done: -805.535370650 Eh
Zero-point correction 0.341890 Eh
Thermal correction to Energy 0.359607 Eh
Thermal correction to Enthalpy 0.360551 Eh
Thermal correction to Gibbs Free Energy 0.294581 Eh
Sum of electronic and zero-point Energies -805.193480 Eh
Sum of electronic and thermal Energies -805.175764 Eh
Sum of electronic and thermal Enthalpies -805.174820 Eh
Sum of electronic and thermal Free Energies -805.240790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5365 0.2579 -2.1207 2.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9556 -102.5768 -105.4416 2.8147 7.2019 -0.3680

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