GENERAL INFO

Title: 000117262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89645
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: -841.742176181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1134 1.6927 -3.7062 4.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0259 -103.2200 -103.1289 -10.1045 7.6143 -9.6311

JOB |

Energies

Energy Value Units
SCF Done: -841.742069652 Eh
Zero-point correction 0.330127 Eh
Thermal correction to Energy 0.351161 Eh
Thermal correction to Enthalpy 0.352105 Eh
Thermal correction to Gibbs Free Energy 0.278954 Eh
Sum of electronic and zero-point Energies -841.411942 Eh
Sum of electronic and thermal Energies -841.390909 Eh
Sum of electronic and thermal Enthalpies -841.389965 Eh
Sum of electronic and thermal Free Energies -841.463116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1539 -1.7184 3.6936 4.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6614 -93.6410 -105.3046 12.4391 -2.4487 -9.4080

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