GENERAL INFO

Title: 000244973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO4
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: -823.207990517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6567 3.1349 -2.9787 4.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9321 -99.2613 -95.2474 9.7629 0.9413 5.5092

JOB |

Energies

Energy Value Units
SCF Done: -823.207943181 Eh
Zero-point correction 0.296810 Eh
Thermal correction to Energy 0.315795 Eh
Thermal correction to Enthalpy 0.316739 Eh
Thermal correction to Gibbs Free Energy 0.248908 Eh
Sum of electronic and zero-point Energies -822.911133 Eh
Sum of electronic and thermal Energies -822.892149 Eh
Sum of electronic and thermal Enthalpies -822.891204 Eh
Sum of electronic and thermal Free Energies -822.959035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9020 4.1973 0.8389 4.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8091 -101.0469 -94.2820 4.3835 9.6968 -2.9696

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