GENERAL INFO

Title: 000049153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29900
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: -841.517331873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6447 -0.7214 0.1815 1.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8363 -117.9978 -115.0484 -3.0481 -3.4320 2.6285

JOB |

Energies

Energy Value Units
SCF Done: -841.517335135 Eh
Zero-point correction 0.315036 Eh
Thermal correction to Energy 0.334882 Eh
Thermal correction to Enthalpy 0.335826 Eh
Thermal correction to Gibbs Free Energy 0.266096 Eh
Sum of electronic and zero-point Energies -841.202299 Eh
Sum of electronic and thermal Energies -841.182454 Eh
Sum of electronic and thermal Enthalpies -841.181509 Eh
Sum of electronic and thermal Free Energies -841.251239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6331 -0.7308 0.2376 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9021 -117.6945 -115.6155 -3.2650 -3.0435 2.8128

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