GENERAL INFO

Title: 000100148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 4
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: -841.742831738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 -1.0877 1.1110 1.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9015 -86.9814 -109.5864 -3.2685 -4.7777 -2.3174

JOB |

Energies

Energy Value Units
SCF Done: -841.742825360 Eh
Zero-point correction 0.329213 Eh
Thermal correction to Energy 0.350267 Eh
Thermal correction to Enthalpy 0.351212 Eh
Thermal correction to Gibbs Free Energy 0.277809 Eh
Sum of electronic and zero-point Energies -841.413613 Eh
Sum of electronic and thermal Energies -841.392558 Eh
Sum of electronic and thermal Enthalpies -841.391614 Eh
Sum of electronic and thermal Free Energies -841.465017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1455 -0.8465 -1.2955 1.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3645 -89.6380 -107.6154 5.7791 -3.6870 6.4682

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