GENERAL INFO

Title: 000145713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79144
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: -917.628604461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5152 1.2078 -2.1639 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9055 -122.3720 -120.8991 -20.6399 12.7571 -7.6542

JOB |

Energies

Energy Value Units
SCF Done: -917.628604677 Eh
Zero-point correction 0.330228 Eh
Thermal correction to Energy 0.350044 Eh
Thermal correction to Enthalpy 0.350989 Eh
Thermal correction to Gibbs Free Energy 0.278040 Eh
Sum of electronic and zero-point Energies -917.298377 Eh
Sum of electronic and thermal Energies -917.278560 Eh
Sum of electronic and thermal Enthalpies -917.277616 Eh
Sum of electronic and thermal Free Energies -917.350565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4864 1.9886 -1.5465 4.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3305 -119.6313 -125.2498 -23.5359 6.0613 -7.2342

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