GENERAL INFO

Title: 000170727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -993.696328969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7255 5.0955 -0.8674 5.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2855 -131.7747 -135.5865 2.5173 -9.5549 -5.7478

JOB |

Energies

Energy Value Units
SCF Done: -993.696369844 Eh
Zero-point correction 0.341887 Eh
Thermal correction to Energy 0.362792 Eh
Thermal correction to Enthalpy 0.363736 Eh
Thermal correction to Gibbs Free Energy 0.290531 Eh
Sum of electronic and zero-point Energies -993.354483 Eh
Sum of electronic and thermal Energies -993.333578 Eh
Sum of electronic and thermal Enthalpies -993.332634 Eh
Sum of electronic and thermal Free Energies -993.405839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5922 -5.2154 -0.4752 5.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6455 -130.4760 -135.9006 1.3215 10.0251 5.2533

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