GENERAL INFO

Title: 000263044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167947
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: -825.679698509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 2.4037 1.3377 2.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9138 -111.0343 -101.4160 0.0156 -0.0543 -2.8158

JOB |

Energies

Energy Value Units
SCF Done: -825.679695616 Eh
Zero-point correction 0.340957 Eh
Thermal correction to Energy 0.361517 Eh
Thermal correction to Enthalpy 0.362461 Eh
Thermal correction to Gibbs Free Energy 0.286448 Eh
Sum of electronic and zero-point Energies -825.338739 Eh
Sum of electronic and thermal Energies -825.318179 Eh
Sum of electronic and thermal Enthalpies -825.317235 Eh
Sum of electronic and thermal Free Energies -825.393247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.8377 -2.0468 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9147 -103.4521 -109.6704 -0.0033 0.0016 -4.9586

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