GENERAL INFO

Title: 5U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492935
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H18N2O12P2
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2163.03421950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7783 -6.5928 5.9244 12.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7534 -236.8510 -213.8929 14.3804 12.8205 -4.2477

JOB |

Energies

Energy Value Units
SCF Done: -2163.03421950 Eh
Zero-point correction 0.342251 Eh
Thermal correction to Energy 0.370837 Eh
Thermal correction to Enthalpy 0.371781 Eh
Thermal correction to Gibbs Free Energy 0.278289 Eh
Sum of electronic and zero-point Energies -2162.691969 Eh
Sum of electronic and thermal Energies -2162.663383 Eh
Sum of electronic and thermal Enthalpies -2162.662439 Eh
Sum of electronic and thermal Free Energies -2162.755931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7783 -6.5928 5.9244 12.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7534 -236.8510 -213.8929 14.3804 12.8205 -4.2477

Report data Creative Commons License
This HTML file Creative Commons License