GENERAL INFO

Title: 000201067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 2
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: -805.570746365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6413 1.0775 2.7312 3.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0668 -104.2992 -112.9798 -3.1233 -7.1891 -4.7115

JOB |

Energies

Energy Value Units
SCF Done: -805.570721829 Eh
Zero-point correction 0.338493 Eh
Thermal correction to Energy 0.358578 Eh
Thermal correction to Enthalpy 0.359522 Eh
Thermal correction to Gibbs Free Energy 0.287831 Eh
Sum of electronic and zero-point Energies -805.232229 Eh
Sum of electronic and thermal Energies -805.212144 Eh
Sum of electronic and thermal Enthalpies -805.211200 Eh
Sum of electronic and thermal Free Energies -805.282891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4716 -0.9140 -2.8237 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0032 -103.7158 -114.5007 2.3368 6.5944 -4.2459

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