GENERAL INFO

Title: 000187174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 5
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: -876.354112620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5734 4.5331 -1.1762 4.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3894 -116.8365 -101.3012 -16.9557 -0.8141 0.0401

JOB |

Energies

Energy Value Units
SCF Done: -876.354172555 Eh
Zero-point correction 0.282499 Eh
Thermal correction to Energy 0.302512 Eh
Thermal correction to Enthalpy 0.303456 Eh
Thermal correction to Gibbs Free Energy 0.230644 Eh
Sum of electronic and zero-point Energies -876.071673 Eh
Sum of electronic and thermal Energies -876.051660 Eh
Sum of electronic and thermal Enthalpies -876.050716 Eh
Sum of electronic and thermal Free Energies -876.123529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7959 2.8016 -0.0621 4.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0724 -117.8304 -102.9403 14.1047 1.4595 -6.7379

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