GENERAL INFO

Title: 000107739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -747.550431114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7063 -2.7584 2.1759 11.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1144 -72.4813 -80.8680 2.9954 2.1943 -2.0910

JOB |

Energies

Energy Value Units
SCF Done: -747.550417426 Eh
Zero-point correction 0.298768 Eh
Thermal correction to Energy 0.316896 Eh
Thermal correction to Enthalpy 0.317840 Eh
Thermal correction to Gibbs Free Energy 0.251157 Eh
Sum of electronic and zero-point Energies -747.251650 Eh
Sum of electronic and thermal Energies -747.233522 Eh
Sum of electronic and thermal Enthalpies -747.232578 Eh
Sum of electronic and thermal Free Energies -747.299261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6802 -2.7865 -1.6371 11.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9863 -72.6171 -80.3690 -3.4659 3.7983 2.2822

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