GENERAL INFO

Title: 000032562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -803.358061370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9367 2.9981 -2.6492 4.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4852 -107.9877 -102.1587 9.3262 -2.2700 -0.1019

JOB |

Energies

Energy Value Units
SCF Done: -803.358159719 Eh
Zero-point correction 0.309932 Eh
Thermal correction to Energy 0.327318 Eh
Thermal correction to Enthalpy 0.328262 Eh
Thermal correction to Gibbs Free Energy 0.265401 Eh
Sum of electronic and zero-point Energies -803.048228 Eh
Sum of electronic and thermal Energies -803.030842 Eh
Sum of electronic and thermal Enthalpies -803.029898 Eh
Sum of electronic and thermal Free Energies -803.092758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8869 -2.6881 -2.9964 4.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1046 -108.7075 -102.2203 8.7162 3.6882 -0.7967

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