GENERAL INFO

Title: 000047874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -823.659590116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0214 1.0887 5.4394 14.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8354 -104.4712 -93.3619 -9.1916 -5.8569 1.3899

JOB |

Energies

Energy Value Units
SCF Done: -823.659615701 Eh
Zero-point correction 0.313205 Eh
Thermal correction to Energy 0.330753 Eh
Thermal correction to Enthalpy 0.331697 Eh
Thermal correction to Gibbs Free Energy 0.268288 Eh
Sum of electronic and zero-point Energies -823.346411 Eh
Sum of electronic and thermal Energies -823.328863 Eh
Sum of electronic and thermal Enthalpies -823.327918 Eh
Sum of electronic and thermal Free Energies -823.391327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3690 0.1227 5.6311 13.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1808 -104.4849 -94.2532 -8.1579 -6.5321 -0.7429

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