GENERAL INFO

Title: INT5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305358
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C25H37N6O10P
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: -2394.76072107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1948 9.4832 -12.8800 16.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7373 -214.2001 -329.8312 -35.5087 0.1269 27.6993

JOB |

Energies

Energy Value Units
SCF Done: -2394.76072107 Eh
Zero-point correction 0.650608 Eh
Thermal correction to Energy 0.692723 Eh
Thermal correction to Enthalpy 0.693667 Eh
Thermal correction to Gibbs Free Energy 0.573672 Eh
Sum of electronic and zero-point Energies -2394.110113 Eh
Sum of electronic and thermal Energies -2394.067998 Eh
Sum of electronic and thermal Enthalpies -2394.067054 Eh
Sum of electronic and thermal Free Energies -2394.187049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1948 9.4832 -12.8800 16.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7373 -214.2000 -329.8312 -35.5087 0.1269 27.6993

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