GENERAL INFO

Title: 000245405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO3
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: -789.800129812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5772 -2.8274 1.8553 3.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0263 -104.5970 -115.5381 3.9690 -5.7628 5.6671

JOB |

Energies

Energy Value Units
SCF Done: -789.800097330 Eh
Zero-point correction 0.364478 Eh
Thermal correction to Energy 0.385873 Eh
Thermal correction to Enthalpy 0.386818 Eh
Thermal correction to Gibbs Free Energy 0.312144 Eh
Sum of electronic and zero-point Energies -789.435620 Eh
Sum of electronic and thermal Energies -789.414224 Eh
Sum of electronic and thermal Enthalpies -789.413280 Eh
Sum of electronic and thermal Free Energies -789.487954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0387 3.2243 -0.5421 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5207 -113.3160 -105.1418 10.7909 2.5586 -4.6449

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