GENERAL INFO

Title: 000152294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.408846169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6605 -11.0127 -2.1169 16.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3325 -115.9601 -103.5122 13.0938 4.5261 6.9459

JOB |

Energies

Energy Value Units
SCF Done: -824.408822985 Eh
Zero-point correction 0.317019 Eh
Thermal correction to Energy 0.336349 Eh
Thermal correction to Enthalpy 0.337294 Eh
Thermal correction to Gibbs Free Energy 0.267671 Eh
Sum of electronic and zero-point Energies -824.091804 Eh
Sum of electronic and thermal Energies -824.072474 Eh
Sum of electronic and thermal Enthalpies -824.071529 Eh
Sum of electronic and thermal Free Energies -824.141152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4847 -9.5260 -3.8892 16.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5850 -122.9899 -102.4844 4.8417 5.0782 2.2134

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