GENERAL INFO

Title: 000213077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O4
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: -802.509522107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6107 -0.6654 0.7942 1.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0735 -95.9393 -91.4597 -5.7822 15.2433 15.1234

JOB |

Energies

Energy Value Units
SCF Done: -802.509531433 Eh
Zero-point correction 0.303318 Eh
Thermal correction to Energy 0.321832 Eh
Thermal correction to Enthalpy 0.322777 Eh
Thermal correction to Gibbs Free Energy 0.253920 Eh
Sum of electronic and zero-point Energies -802.206214 Eh
Sum of electronic and thermal Energies -802.187699 Eh
Sum of electronic and thermal Enthalpies -802.186755 Eh
Sum of electronic and thermal Free Energies -802.255612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5031 0.7918 -0.8835 1.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7968 -90.2627 -95.8450 3.4283 -18.3106 12.2892

Report data Creative Commons License
This HTML file Creative Commons License