GENERAL INFO

Title: 000250892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155456
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: -730.414708663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1437 -2.9768 -0.3467 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1711 -101.8938 -103.6800 7.8695 2.9137 -1.1407

JOB |

Energies

Energy Value Units
SCF Done: -730.414706359 Eh
Zero-point correction 0.336671 Eh
Thermal correction to Energy 0.354095 Eh
Thermal correction to Enthalpy 0.355039 Eh
Thermal correction to Gibbs Free Energy 0.291537 Eh
Sum of electronic and zero-point Energies -730.078036 Eh
Sum of electronic and thermal Energies -730.060611 Eh
Sum of electronic and thermal Enthalpies -730.059667 Eh
Sum of electronic and thermal Free Energies -730.123170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1981 2.9304 -0.2270 4.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9778 -101.7786 -103.4315 8.0229 -2.8162 0.7187

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