GENERAL INFO

Title: mechanism1_INT2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305415
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: -1897.82208070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8619 11.1149 9.2044 19.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3818 -241.1393 -195.5186 -40.9608 5.5038 -13.8002

JOB |

Energies

Energy Value Units
SCF Done: -1897.82208070 Eh
Zero-point correction 0.419314 Eh
Thermal correction to Energy 0.449298 Eh
Thermal correction to Enthalpy 0.450242 Eh
Thermal correction to Gibbs Free Energy 0.358778 Eh
Sum of electronic and zero-point Energies -1897.402766 Eh
Sum of electronic and thermal Energies -1897.372783 Eh
Sum of electronic and thermal Enthalpies -1897.371839 Eh
Sum of electronic and thermal Free Energies -1897.463303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8619 11.1149 9.2045 19.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3818 -241.1393 -195.5186 -40.9607 5.5038 -13.8002

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