GENERAL INFO

Title: 000117248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89658
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: -841.754695551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5953 1.9159 -1.0118 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9426 -83.7831 -104.8217 -2.4262 -4.5520 2.0036

JOB |

Energies

Energy Value Units
SCF Done: -841.754702082 Eh
Zero-point correction 0.330960 Eh
Thermal correction to Energy 0.351689 Eh
Thermal correction to Enthalpy 0.352633 Eh
Thermal correction to Gibbs Free Energy 0.279629 Eh
Sum of electronic and zero-point Energies -841.423742 Eh
Sum of electronic and thermal Energies -841.403013 Eh
Sum of electronic and thermal Enthalpies -841.402069 Eh
Sum of electronic and thermal Free Energies -841.475073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2839 -2.5621 0.7712 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0750 -89.3454 -103.8485 -9.2894 1.6149 6.1913

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