GENERAL INFO

Title: 000169205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -843.353285719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5744 0.8622 -0.1850 1.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1625 -97.5600 -125.3553 8.2988 0.4691 -0.4462

JOB |

Energies

Energy Value Units
SCF Done: -843.353224668 Eh
Zero-point correction 0.329461 Eh
Thermal correction to Energy 0.349017 Eh
Thermal correction to Enthalpy 0.349961 Eh
Thermal correction to Gibbs Free Energy 0.276866 Eh
Sum of electronic and zero-point Energies -843.023764 Eh
Sum of electronic and thermal Energies -843.004208 Eh
Sum of electronic and thermal Enthalpies -843.003264 Eh
Sum of electronic and thermal Free Energies -843.076359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8922 -0.4627 -0.3105 1.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3037 -104.1211 -124.7412 2.7250 3.5149 2.7445

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