GENERAL INFO

Title: 000249227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153491
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: -789.808603285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8102 -2.3281 1.3354 2.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1282 -111.7960 -105.4738 -6.7905 0.4671 -2.1865

JOB |

Energies

Energy Value Units
SCF Done: -789.808553584 Eh
Zero-point correction 0.363357 Eh
Thermal correction to Energy 0.384925 Eh
Thermal correction to Enthalpy 0.385869 Eh
Thermal correction to Gibbs Free Energy 0.311050 Eh
Sum of electronic and zero-point Energies -789.445196 Eh
Sum of electronic and thermal Energies -789.423629 Eh
Sum of electronic and thermal Enthalpies -789.422685 Eh
Sum of electronic and thermal Free Energies -789.497504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8732 2.4647 -1.0120 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0831 -111.2802 -105.7188 6.5011 1.0482 -3.0723

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