GENERAL INFO

Title: 000043531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29209
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: -747.544524209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6478 3.1521 1.4580 8.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4286 -75.2327 -84.4902 7.1138 -1.5853 -9.4623

JOB |

Energies

Energy Value Units
SCF Done: -747.544532817 Eh
Zero-point correction 0.298230 Eh
Thermal correction to Energy 0.316787 Eh
Thermal correction to Enthalpy 0.317731 Eh
Thermal correction to Gibbs Free Energy 0.250097 Eh
Sum of electronic and zero-point Energies -747.246303 Eh
Sum of electronic and thermal Energies -747.227746 Eh
Sum of electronic and thermal Enthalpies -747.226802 Eh
Sum of electronic and thermal Free Energies -747.294436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4974 -2.7709 1.1450 8.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0505 -78.4016 -81.8120 6.2811 2.5419 10.4703

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