GENERAL INFO

Title: 000217805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O3
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: -994.918920425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9314 -0.3636 -2.9699 4.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5408 -141.3219 -135.4760 0.1847 -3.5611 -0.7078

JOB |

Energies

Energy Value Units
SCF Done: -994.918993572 Eh
Zero-point correction 0.366077 Eh
Thermal correction to Energy 0.386390 Eh
Thermal correction to Enthalpy 0.387335 Eh
Thermal correction to Gibbs Free Energy 0.315793 Eh
Sum of electronic and zero-point Energies -994.552917 Eh
Sum of electronic and thermal Energies -994.532603 Eh
Sum of electronic and thermal Enthalpies -994.531659 Eh
Sum of electronic and thermal Free Energies -994.603201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8956 0.2364 3.0293 4.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4566 -141.1350 -135.1466 1.1836 3.9915 -0.9151

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