GENERAL INFO

Title: 000194688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115344
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: -876.421640657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9996 -2.2307 -1.5038 4.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6968 -98.8807 -104.8758 -6.2169 -1.0949 -4.8695

JOB |

Energies

Energy Value Units
SCF Done: -876.421615040 Eh
Zero-point correction 0.282770 Eh
Thermal correction to Energy 0.302935 Eh
Thermal correction to Enthalpy 0.303879 Eh
Thermal correction to Gibbs Free Energy 0.230558 Eh
Sum of electronic and zero-point Energies -876.138845 Eh
Sum of electronic and thermal Energies -876.118680 Eh
Sum of electronic and thermal Enthalpies -876.117736 Eh
Sum of electronic and thermal Free Energies -876.191057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0680 2.5566 0.5348 4.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5003 -102.0667 -101.5896 6.5617 -0.2816 -5.2881

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