GENERAL INFO

Title: 000106548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -826.845514924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7994 -0.1549 2.8355 2.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7014 -99.6957 -109.2379 -12.2766 13.9949 6.4863

JOB |

Energies

Energy Value Units
SCF Done: -826.845522345 Eh
Zero-point correction 0.362896 Eh
Thermal correction to Energy 0.385318 Eh
Thermal correction to Enthalpy 0.386263 Eh
Thermal correction to Gibbs Free Energy 0.307847 Eh
Sum of electronic and zero-point Energies -826.482626 Eh
Sum of electronic and thermal Energies -826.460204 Eh
Sum of electronic and thermal Enthalpies -826.459260 Eh
Sum of electronic and thermal Free Energies -826.537675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7809 0.2358 -2.8351 2.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2981 -100.2907 -109.1623 12.4739 -13.5043 6.9606

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