GENERAL INFO

Title: 000153328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98299
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: -876.352941993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1311 0.6463 -4.7968 4.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1076 -98.6809 -118.3204 -5.9772 -7.0754 -7.0500

JOB |

Energies

Energy Value Units
SCF Done: -876.352869136 Eh
Zero-point correction 0.279827 Eh
Thermal correction to Energy 0.300015 Eh
Thermal correction to Enthalpy 0.300960 Eh
Thermal correction to Gibbs Free Energy 0.225981 Eh
Sum of electronic and zero-point Energies -876.073043 Eh
Sum of electronic and thermal Energies -876.052854 Eh
Sum of electronic and thermal Enthalpies -876.051910 Eh
Sum of electronic and thermal Free Energies -876.126889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2747 2.1494 -4.2965 4.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6989 -96.9724 -121.9942 -0.7011 -6.9972 0.1242

Report data Creative Commons License
This HTML file Creative Commons License