GENERAL INFO

Title: 000115571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93809
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: -841.549876847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5924 0.3390 -0.0871 1.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7916 -104.8496 -117.8547 3.5266 -0.2505 -0.7903

JOB |

Energies

Energy Value Units
SCF Done: -841.549851040 Eh
Zero-point correction 0.318014 Eh
Thermal correction to Energy 0.336559 Eh
Thermal correction to Enthalpy 0.337503 Eh
Thermal correction to Gibbs Free Energy 0.270241 Eh
Sum of electronic and zero-point Energies -841.231837 Eh
Sum of electronic and thermal Energies -841.213292 Eh
Sum of electronic and thermal Enthalpies -841.212348 Eh
Sum of electronic and thermal Free Energies -841.279610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6191 0.1805 0.0606 1.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7091 -104.2824 -117.8257 -2.2602 0.1403 -1.0164

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