GENERAL INFO

Title: 000245403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152492
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: -789.803610291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3015 3.4750 1.4873 3.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0943 -108.3134 -105.2798 -6.0689 1.3756 -0.0648

JOB |

Energies

Energy Value Units
SCF Done: -789.803533788 Eh
Zero-point correction 0.364960 Eh
Thermal correction to Energy 0.385616 Eh
Thermal correction to Enthalpy 0.386561 Eh
Thermal correction to Gibbs Free Energy 0.311919 Eh
Sum of electronic and zero-point Energies -789.438574 Eh
Sum of electronic and thermal Energies -789.417917 Eh
Sum of electronic and thermal Enthalpies -789.416973 Eh
Sum of electronic and thermal Free Energies -789.491615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3845 3.1512 2.0339 3.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1004 -108.8228 -106.1129 -6.3370 -0.8225 -1.0688

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