GENERAL INFO

Title: 000161394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -841.503086003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9131 1.8367 3.9925 7.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4255 -110.1619 -98.9776 -0.9563 -13.8362 -1.5258

JOB |

Energies

Energy Value Units
SCF Done: -841.503122529 Eh
Zero-point correction 0.314869 Eh
Thermal correction to Energy 0.333192 Eh
Thermal correction to Enthalpy 0.334136 Eh
Thermal correction to Gibbs Free Energy 0.269226 Eh
Sum of electronic and zero-point Energies -841.188253 Eh
Sum of electronic and thermal Energies -841.169931 Eh
Sum of electronic and thermal Enthalpies -841.168987 Eh
Sum of electronic and thermal Free Energies -841.233896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4582 4.9421 0.2327 7.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6476 -103.4853 -108.6827 -14.2840 -5.3400 2.2382

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