GENERAL INFO

Title: 000250520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO4
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: -825.577006350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3863 4.8102 -1.9243 5.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9584 -100.9089 -108.3355 -14.1743 5.3311 -1.6641

JOB |

Energies

Energy Value Units
SCF Done: -825.577050187 Eh
Zero-point correction 0.341430 Eh
Thermal correction to Energy 0.361116 Eh
Thermal correction to Enthalpy 0.362060 Eh
Thermal correction to Gibbs Free Energy 0.291168 Eh
Sum of electronic and zero-point Energies -825.235621 Eh
Sum of electronic and thermal Energies -825.215935 Eh
Sum of electronic and thermal Enthalpies -825.214990 Eh
Sum of electronic and thermal Free Energies -825.285883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4616 -4.8513 1.7583 5.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5551 -100.3121 -108.5434 14.4683 -4.8505 -1.3149

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