GENERAL INFO

Title: 000105115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 3
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: -994.824958133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0928 5.0640 -5.9158 9.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2455 -124.6389 -127.5886 -25.1408 -15.5447 2.0833

JOB |

Energies

Energy Value Units
SCF Done: -994.824964256 Eh
Zero-point correction 0.356843 Eh
Thermal correction to Energy 0.381166 Eh
Thermal correction to Enthalpy 0.382110 Eh
Thermal correction to Gibbs Free Energy 0.299656 Eh
Sum of electronic and zero-point Energies -994.468121 Eh
Sum of electronic and thermal Energies -994.443798 Eh
Sum of electronic and thermal Enthalpies -994.442854 Eh
Sum of electronic and thermal Free Energies -994.525308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5488 -4.8196 5.7057 9.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1648 -131.7174 -128.7194 24.9044 16.8768 -0.3225

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