GENERAL INFO

Title: 000026784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -917.580032342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7897 6.0258 0.2294 6.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6594 -131.7076 -119.0788 1.0914 1.3345 3.1622

JOB |

Energies

Energy Value Units
SCF Done: -917.579978552 Eh
Zero-point correction 0.330461 Eh
Thermal correction to Energy 0.348205 Eh
Thermal correction to Enthalpy 0.349150 Eh
Thermal correction to Gibbs Free Energy 0.283411 Eh
Sum of electronic and zero-point Energies -917.249518 Eh
Sum of electronic and thermal Energies -917.231773 Eh
Sum of electronic and thermal Enthalpies -917.230829 Eh
Sum of electronic and thermal Free Energies -917.296568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6652 6.0803 0.2799 6.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3887 -131.8876 -119.7547 -1.9583 1.1858 -4.3354

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