GENERAL INFO

Title: mechanism1_INT1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305383
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C19H22N4O8P
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1897.81005991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 7.2482 19.4778 20.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9998 -255.4120 -183.9206 -52.2693 -15.3370 0.7834

JOB |

Energies

Energy Value Units
SCF Done: -1897.81005991 Eh
Zero-point correction 0.416313 Eh
Thermal correction to Energy 0.447050 Eh
Thermal correction to Enthalpy 0.447995 Eh
Thermal correction to Gibbs Free Energy 0.355275 Eh
Sum of electronic and zero-point Energies -1897.393747 Eh
Sum of electronic and thermal Energies -1897.363010 Eh
Sum of electronic and thermal Enthalpies -1897.362065 Eh
Sum of electronic and thermal Free Energies -1897.454785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 7.2482 19.4778 20.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9998 -255.4120 -183.9206 -52.2693 -15.3370 0.7834

Report data Creative Commons License
This HTML file Creative Commons License