GENERAL INFO

Title: mechanism1_INT3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305421
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C19H23N4O8P
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1898.24934705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.4403 -12.7746 -0.5844 25.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6402 -235.5231 -175.1438 -35.5726 -22.9224 -1.7648

JOB |

Energies

Energy Value Units
SCF Done: -1898.24934705 Eh
Zero-point correction 0.430623 Eh
Thermal correction to Energy 0.461741 Eh
Thermal correction to Enthalpy 0.462685 Eh
Thermal correction to Gibbs Free Energy 0.367609 Eh
Sum of electronic and zero-point Energies -1897.818725 Eh
Sum of electronic and thermal Energies -1897.787606 Eh
Sum of electronic and thermal Enthalpies -1897.786662 Eh
Sum of electronic and thermal Free Energies -1897.881738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.4403 -12.7746 -0.5844 25.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6401 -235.5231 -175.1438 -35.5726 -22.9224 -1.7648

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