GENERAL INFO

Title: 000254462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3
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: -993.755922142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2044 2.5798 -3.3086 5.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5126 -121.9478 -140.3197 4.1658 5.0376 4.6251

JOB |

Energies

Energy Value Units
SCF Done: -993.755957807 Eh
Zero-point correction 0.342123 Eh
Thermal correction to Energy 0.361646 Eh
Thermal correction to Enthalpy 0.362590 Eh
Thermal correction to Gibbs Free Energy 0.293994 Eh
Sum of electronic and zero-point Energies -993.413835 Eh
Sum of electronic and thermal Energies -993.394312 Eh
Sum of electronic and thermal Enthalpies -993.393368 Eh
Sum of electronic and thermal Free Energies -993.461964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2161 1.3846 2.8599 5.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7185 -124.9030 -138.8200 0.4794 7.2998 -4.1880

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