GENERAL INFO

Title: 19U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492945
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: -2163.03283083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9901 -9.9819 -8.1187 16.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7905 -229.6165 -213.3368 -24.9369 7.1252 8.7131

JOB |

Energies

Energy Value Units
SCF Done: -2163.03283083 Eh
Zero-point correction 0.342412 Eh
Thermal correction to Energy 0.371037 Eh
Thermal correction to Enthalpy 0.371982 Eh
Thermal correction to Gibbs Free Energy 0.278312 Eh
Sum of electronic and zero-point Energies -2162.690419 Eh
Sum of electronic and thermal Energies -2162.661793 Eh
Sum of electronic and thermal Enthalpies -2162.660849 Eh
Sum of electronic and thermal Free Energies -2162.754519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9901 -9.9819 -8.1187 16.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7905 -229.6165 -213.3368 -24.9369 7.1252 8.7131

Report data Creative Commons License
This HTML file Creative Commons License