GENERAL INFO

Title: 000048732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30117
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: -841.522547166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0802 0.1894 0.4216 2.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1405 -113.5570 -115.8225 4.3331 -2.6810 -2.3499

JOB |

Energies

Energy Value Units
SCF Done: -841.522546676 Eh
Zero-point correction 0.315637 Eh
Thermal correction to Energy 0.335408 Eh
Thermal correction to Enthalpy 0.336352 Eh
Thermal correction to Gibbs Free Energy 0.265689 Eh
Sum of electronic and zero-point Energies -841.206910 Eh
Sum of electronic and thermal Energies -841.187139 Eh
Sum of electronic and thermal Enthalpies -841.186195 Eh
Sum of electronic and thermal Free Energies -841.256858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0799 -0.1931 -0.4214 2.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2581 -113.5212 -115.9290 -4.3931 2.5630 -2.2869

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