GENERAL INFO

Title: 000152295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.814462296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6022 2.0047 -0.2639 11.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3300 -82.9086 -98.2433 21.4757 -0.8022 -0.8504

JOB |

Energies

Energy Value Units
SCF Done: -824.814500095 Eh
Zero-point correction 0.331144 Eh
Thermal correction to Energy 0.351174 Eh
Thermal correction to Enthalpy 0.352118 Eh
Thermal correction to Gibbs Free Energy 0.281159 Eh
Sum of electronic and zero-point Energies -824.483356 Eh
Sum of electronic and thermal Energies -824.463326 Eh
Sum of electronic and thermal Enthalpies -824.462382 Eh
Sum of electronic and thermal Free Energies -824.533341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2822 0.3195 1.2835 11.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2967 -92.4572 -93.7380 9.5920 5.5896 5.0739

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