GENERAL INFO

Title: 000234956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.292111123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1522 0.0172 -1.8564 1.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9143 -113.4546 -112.5887 -2.7586 -1.1350 -0.2264

JOB |

Energies

Energy Value Units
SCF Done: -863.292055205 Eh
Zero-point correction 0.320124 Eh
Thermal correction to Energy 0.338342 Eh
Thermal correction to Enthalpy 0.339287 Eh
Thermal correction to Gibbs Free Energy 0.270018 Eh
Sum of electronic and zero-point Energies -862.971932 Eh
Sum of electronic and thermal Energies -862.953713 Eh
Sum of electronic and thermal Enthalpies -862.952769 Eh
Sum of electronic and thermal Free Energies -863.022038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 -0.4332 -1.8033 1.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7897 -112.5104 -112.8688 -3.5803 -0.3798 0.2118

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