GENERAL INFO

Title: 000131204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -709.106502209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7974 3.6096 1.8488 4.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7819 -95.4387 -90.7381 -10.2529 -2.8314 1.7835

JOB |

Energies

Energy Value Units
SCF Done: -709.106508745 Eh
Zero-point correction 0.279439 Eh
Thermal correction to Energy 0.297098 Eh
Thermal correction to Enthalpy 0.298042 Eh
Thermal correction to Gibbs Free Energy 0.231370 Eh
Sum of electronic and zero-point Energies -708.827070 Eh
Sum of electronic and thermal Energies -708.809411 Eh
Sum of electronic and thermal Enthalpies -708.808467 Eh
Sum of electronic and thermal Free Energies -708.875139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8257 3.2986 2.3372 4.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5635 -96.2814 -90.2228 -9.5917 -4.3055 1.0494

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