GENERAL INFO

Title: 000059273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 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: -862.090268758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0587 5.5458 -0.6097 6.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9530 -125.3735 -122.4840 4.5965 -0.2267 0.5439

JOB |

Energies

Energy Value Units
SCF Done: -862.090261580 Eh
Zero-point correction 0.298317 Eh
Thermal correction to Energy 0.316051 Eh
Thermal correction to Enthalpy 0.316996 Eh
Thermal correction to Gibbs Free Energy 0.252490 Eh
Sum of electronic and zero-point Energies -861.791945 Eh
Sum of electronic and thermal Energies -861.774210 Eh
Sum of electronic and thermal Enthalpies -861.773266 Eh
Sum of electronic and thermal Free Energies -861.837771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1077 -5.5089 0.6918 6.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2230 -125.6785 -122.4756 -2.9404 0.1511 0.5064

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