GENERAL INFO

Title: 000207754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123354
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: -805.370125511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8828 -0.1253 -1.0591 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2982 -99.3990 -115.0923 1.7435 3.5210 3.5921

JOB |

Energies

Energy Value Units
SCF Done: -805.370106613 Eh
Zero-point correction 0.328442 Eh
Thermal correction to Energy 0.345575 Eh
Thermal correction to Enthalpy 0.346519 Eh
Thermal correction to Gibbs Free Energy 0.282690 Eh
Sum of electronic and zero-point Energies -805.041664 Eh
Sum of electronic and thermal Energies -805.024531 Eh
Sum of electronic and thermal Enthalpies -805.023587 Eh
Sum of electronic and thermal Free Energies -805.087416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8642 -0.5737 -0.9563 3.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4734 -99.6262 -115.3967 5.3255 3.0008 1.1382

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