GENERAL INFO

Title: 000249629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO5
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: -900.794036959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5564 -1.3865 -1.0677 3.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5018 -101.6885 -110.1268 -3.7594 5.6727 7.1059

JOB |

Energies

Energy Value Units
SCF Done: -900.793991499 Eh
Zero-point correction 0.346592 Eh
Thermal correction to Energy 0.366462 Eh
Thermal correction to Enthalpy 0.367406 Eh
Thermal correction to Gibbs Free Energy 0.298334 Eh
Sum of electronic and zero-point Energies -900.447400 Eh
Sum of electronic and thermal Energies -900.427530 Eh
Sum of electronic and thermal Enthalpies -900.426586 Eh
Sum of electronic and thermal Free Energies -900.495658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4937 1.7094 0.6742 3.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2110 -99.8020 -112.8941 3.0505 -6.1104 5.7511

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