GENERAL INFO

Title: 000117196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.501414111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6806 0.0124 -0.0110 0.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5999 -86.8169 -100.9995 -2.7049 -19.1441 -3.3883

JOB |

Energies

Energy Value Units
SCF Done: -802.501347775 Eh
Zero-point correction 0.302119 Eh
Thermal correction to Energy 0.320334 Eh
Thermal correction to Enthalpy 0.321278 Eh
Thermal correction to Gibbs Free Energy 0.253907 Eh
Sum of electronic and zero-point Energies -802.199229 Eh
Sum of electronic and thermal Energies -802.181014 Eh
Sum of electronic and thermal Enthalpies -802.180069 Eh
Sum of electronic and thermal Free Energies -802.247441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6513 0.1954 0.0365 0.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3796 -88.6071 -102.4887 3.2836 16.8593 -8.9529

Report data Creative Commons License
This HTML file Creative Commons License