GENERAL INFO

Title: 000280395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O
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: -728.028374089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2910 -5.4866 -1.5839 5.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6361 -105.5737 -104.0911 -2.5022 -2.5318 -3.7197

JOB |

Energies

Energy Value Units
SCF Done: -728.028367700 Eh
Zero-point correction 0.293094 Eh
Thermal correction to Energy 0.308964 Eh
Thermal correction to Enthalpy 0.309908 Eh
Thermal correction to Gibbs Free Energy 0.248529 Eh
Sum of electronic and zero-point Energies -727.735274 Eh
Sum of electronic and thermal Energies -727.719404 Eh
Sum of electronic and thermal Enthalpies -727.718460 Eh
Sum of electronic and thermal Free Energies -727.779839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4007 5.3109 2.0283 5.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1034 -105.1585 -104.8914 3.6948 2.7976 -3.9943

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