GENERAL INFO

Title: 000047082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30639
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: -993.674725649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1652 4.7293 4.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8777 -137.1342 -113.5803 -0.2483 -0.0105 -0.8817

JOB |

Energies

Energy Value Units
SCF Done: -993.674734988 Eh
Zero-point correction 0.337787 Eh
Thermal correction to Energy 0.360007 Eh
Thermal correction to Enthalpy 0.360952 Eh
Thermal correction to Gibbs Free Energy 0.284024 Eh
Sum of electronic and zero-point Energies -993.336948 Eh
Sum of electronic and thermal Energies -993.314728 Eh
Sum of electronic and thermal Enthalpies -993.313783 Eh
Sum of electronic and thermal Free Energies -993.390711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 4.7323 -0.0006 4.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8766 -114.0565 -137.1684 0.0002 0.1038 0.0699

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