GENERAL INFO

Title: 39U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492946
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: -2163.03276909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7645 7.8880 -7.3685 16.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8020 -232.8154 -212.2958 -22.5777 -11.2660 -8.0022

JOB |

Energies

Energy Value Units
SCF Done: -2163.03276909 Eh
Zero-point correction 0.342264 Eh
Thermal correction to Energy 0.371032 Eh
Thermal correction to Enthalpy 0.371976 Eh
Thermal correction to Gibbs Free Energy 0.277419 Eh
Sum of electronic and zero-point Energies -2162.690505 Eh
Sum of electronic and thermal Energies -2162.661737 Eh
Sum of electronic and thermal Enthalpies -2162.660793 Eh
Sum of electronic and thermal Free Energies -2162.755350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7645 7.8880 -7.3685 16.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8020 -232.8154 -212.2958 -22.5777 -11.2660 -8.0022

Report data Creative Commons License
This HTML file Creative Commons License