GENERAL INFO

Title: 000049203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29917
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: -841.521502430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 1.6472 0.5897 1.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7421 -113.3268 -115.2176 7.5232 1.2249 2.9917

JOB |

Energies

Energy Value Units
SCF Done: -841.521516215 Eh
Zero-point correction 0.314749 Eh
Thermal correction to Energy 0.334682 Eh
Thermal correction to Enthalpy 0.335626 Eh
Thermal correction to Gibbs Free Energy 0.266038 Eh
Sum of electronic and zero-point Energies -841.206767 Eh
Sum of electronic and thermal Energies -841.186834 Eh
Sum of electronic and thermal Enthalpies -841.185890 Eh
Sum of electronic and thermal Free Energies -841.255478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5374 -1.5674 0.6376 1.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7535 -115.7211 -115.1590 6.2000 -1.5392 -2.4761

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