GENERAL INFO

Title: 000117502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89497
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: -841.748078249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3865 -0.8054 -1.2663 2.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9947 -100.4791 -111.4939 5.3005 -5.8639 -0.9333

JOB |

Energies

Energy Value Units
SCF Done: -841.748080745 Eh
Zero-point correction 0.331433 Eh
Thermal correction to Energy 0.351785 Eh
Thermal correction to Enthalpy 0.352729 Eh
Thermal correction to Gibbs Free Energy 0.282394 Eh
Sum of electronic and zero-point Energies -841.416647 Eh
Sum of electronic and thermal Energies -841.396295 Eh
Sum of electronic and thermal Enthalpies -841.395351 Eh
Sum of electronic and thermal Free Energies -841.465687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6924 -0.4343 1.0592 2.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0718 -101.9019 -109.1042 -2.1176 -10.0054 -0.5669

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