GENERAL INFO

Title: 104G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492931
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C25H38N5O18P2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3285.55236561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.8653 -16.5874 -7.7591 50.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.5335 -238.4669 -283.2906 -12.3192 -26.7899 -31.2718

JOB |

Energies

Energy Value Units
SCF Done: -3285.55236561 Eh
Zero-point correction 0.700544 Eh
Thermal correction to Energy 0.750069 Eh
Thermal correction to Enthalpy 0.751013 Eh
Thermal correction to Gibbs Free Energy 0.612547 Eh
Sum of electronic and zero-point Energies -3284.851821 Eh
Sum of electronic and thermal Energies -3284.802297 Eh
Sum of electronic and thermal Enthalpies -3284.801352 Eh
Sum of electronic and thermal Free Energies -3284.939818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.8653 -16.5874 -7.7591 50.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.5335 -238.4669 -283.2906 -12.3192 -26.7899 -31.2718

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