GENERAL INFO

Title: 000161824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101509
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: -805.578552976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1643 -1.0929 -3.8305 4.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4454 -98.4807 -114.3754 2.8083 -3.3603 3.8830

JOB |

Energies

Energy Value Units
SCF Done: -805.578451128 Eh
Zero-point correction 0.336870 Eh
Thermal correction to Energy 0.356587 Eh
Thermal correction to Enthalpy 0.357531 Eh
Thermal correction to Gibbs Free Energy 0.288371 Eh
Sum of electronic and zero-point Energies -805.241581 Eh
Sum of electronic and thermal Energies -805.221865 Eh
Sum of electronic and thermal Enthalpies -805.220920 Eh
Sum of electronic and thermal Free Energies -805.290080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2469 -1.8397 -3.4810 4.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9379 -97.5139 -115.4397 2.4901 -3.0817 0.8617

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