GENERAL INFO

Title: 000169235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -825.628577380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5638 -11.2799 1.9473 12.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7553 -102.2348 -109.7386 -23.6689 14.5708 9.5471

JOB |

Energies

Energy Value Units
SCF Done: -825.628556729 Eh
Zero-point correction 0.342269 Eh
Thermal correction to Energy 0.362180 Eh
Thermal correction to Enthalpy 0.363124 Eh
Thermal correction to Gibbs Free Energy 0.292914 Eh
Sum of electronic and zero-point Energies -825.286288 Eh
Sum of electronic and thermal Energies -825.266377 Eh
Sum of electronic and thermal Enthalpies -825.265432 Eh
Sum of electronic and thermal Free Energies -825.335642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4061 11.0144 -1.1515 12.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4231 -104.0881 -105.1231 23.3490 -12.2297 4.7433

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