GENERAL INFO

Title: 000120913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -844.597665013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2650 3.2292 2.4448 4.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9110 -122.5080 -114.4491 12.1400 10.6582 2.0309

JOB |

Energies

Energy Value Units
SCF Done: -844.597662863 Eh
Zero-point correction 0.356210 Eh
Thermal correction to Energy 0.374932 Eh
Thermal correction to Enthalpy 0.375877 Eh
Thermal correction to Gibbs Free Energy 0.306518 Eh
Sum of electronic and zero-point Energies -844.241453 Eh
Sum of electronic and thermal Energies -844.222730 Eh
Sum of electronic and thermal Enthalpies -844.221786 Eh
Sum of electronic and thermal Free Energies -844.291145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2532 3.2711 -2.3946 4.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4166 -122.2992 -114.6886 -11.6546 10.1311 -2.0922

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