GENERAL INFO

Title: 000026999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18790
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: -805.588086440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2452 -1.3860 -0.0127 3.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6142 -104.0649 -112.9895 -15.6161 0.7551 -0.7264

JOB |

Energies

Energy Value Units
SCF Done: -805.588081629 Eh
Zero-point correction 0.339686 Eh
Thermal correction to Energy 0.359639 Eh
Thermal correction to Enthalpy 0.360584 Eh
Thermal correction to Gibbs Free Energy 0.289494 Eh
Sum of electronic and zero-point Energies -805.248396 Eh
Sum of electronic and thermal Energies -805.228442 Eh
Sum of electronic and thermal Enthalpies -805.227498 Eh
Sum of electronic and thermal Free Energies -805.298588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3340 -1.1556 0.0476 3.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5300 -106.0648 -112.9981 13.9337 0.9314 0.7057

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