GENERAL INFO

Title: 000126895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -826.054595695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6257 -9.2839 -0.4499 11.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7557 -85.5312 -97.1124 -15.5698 8.3729 -0.4052

JOB |

Energies

Energy Value Units
SCF Done: -826.054587181 Eh
Zero-point correction 0.353620 Eh
Thermal correction to Energy 0.374594 Eh
Thermal correction to Enthalpy 0.375538 Eh
Thermal correction to Gibbs Free Energy 0.302330 Eh
Sum of electronic and zero-point Energies -825.700967 Eh
Sum of electronic and thermal Energies -825.679993 Eh
Sum of electronic and thermal Enthalpies -825.679049 Eh
Sum of electronic and thermal Free Energies -825.752258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2846 -9.2545 -1.0166 11.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1193 -85.3688 -97.7651 -15.9741 6.3389 0.3550

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