GENERAL INFO

Title: 000117197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89704
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: -841.755536027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5850 0.0150 0.0010 0.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1473 -92.8232 -108.8292 2.4580 -18.1061 8.3314

JOB |

Energies

Energy Value Units
SCF Done: -841.755473902 Eh
Zero-point correction 0.330220 Eh
Thermal correction to Energy 0.350572 Eh
Thermal correction to Enthalpy 0.351516 Eh
Thermal correction to Gibbs Free Energy 0.277791 Eh
Sum of electronic and zero-point Energies -841.425254 Eh
Sum of electronic and thermal Energies -841.404902 Eh
Sum of electronic and thermal Enthalpies -841.403957 Eh
Sum of electronic and thermal Free Energies -841.477683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5601 0.1680 0.0195 0.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7827 -93.5247 -110.5297 -2.6102 -15.0704 -12.3039

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