GENERAL INFO

Title: 000133238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68468
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: -841.449626280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0615 1.1508 0.2275 2.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7841 -102.2992 -110.9777 -3.0187 0.1353 0.6460

JOB |

Energies

Energy Value Units
SCF Done: -841.449654008 Eh
Zero-point correction 0.314210 Eh
Thermal correction to Energy 0.334437 Eh
Thermal correction to Enthalpy 0.335381 Eh
Thermal correction to Gibbs Free Energy 0.261573 Eh
Sum of electronic and zero-point Energies -841.135444 Eh
Sum of electronic and thermal Energies -841.115217 Eh
Sum of electronic and thermal Enthalpies -841.114273 Eh
Sum of electronic and thermal Free Energies -841.188081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0709 -1.1403 0.1951 2.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5004 -102.8212 -110.8363 -2.8333 -1.7895 -0.8514

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