GENERAL INFO

Title: 000049313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29849
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: -841.515013077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9194 -1.1676 -0.4200 1.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0846 -109.9094 -116.8793 -4.5292 -2.6702 2.0432

JOB |

Energies

Energy Value Units
SCF Done: -841.515020516 Eh
Zero-point correction 0.315270 Eh
Thermal correction to Energy 0.334842 Eh
Thermal correction to Enthalpy 0.335786 Eh
Thermal correction to Gibbs Free Energy 0.266983 Eh
Sum of electronic and zero-point Energies -841.199751 Eh
Sum of electronic and thermal Energies -841.180179 Eh
Sum of electronic and thermal Enthalpies -841.179234 Eh
Sum of electronic and thermal Free Energies -841.248037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4659 1.4502 0.2540 1.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1922 -113.2196 -116.7291 4.5563 3.1069 0.8952

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