GENERAL INFO

Title: 000159280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 1
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: -805.364165661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3220 -1.9653 -1.7490 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6940 -110.6107 -104.7822 -9.0049 -4.1415 -3.2428

JOB |

Energies

Energy Value Units
SCF Done: -805.364154608 Eh
Zero-point correction 0.330708 Eh
Thermal correction to Energy 0.346428 Eh
Thermal correction to Enthalpy 0.347373 Eh
Thermal correction to Gibbs Free Energy 0.289245 Eh
Sum of electronic and zero-point Energies -805.033446 Eh
Sum of electronic and thermal Energies -805.017726 Eh
Sum of electronic and thermal Enthalpies -805.016782 Eh
Sum of electronic and thermal Free Energies -805.074909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7188 0.1285 1.3185 6.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6223 -108.0703 -104.0568 -0.9968 -2.8659 1.4570

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