GENERAL INFO

Title: 1309U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492973
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C16H25N3O14P2
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2524.79018546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3908 3.3246 -8.4864 21.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.6443 -258.3628 -258.1670 84.7488 20.2561 10.0352

JOB |

Energies

Energy Value Units
SCF Done: -2524.79018546 Eh
Zero-point correction 0.463253 Eh
Thermal correction to Energy 0.499708 Eh
Thermal correction to Enthalpy 0.500652 Eh
Thermal correction to Gibbs Free Energy 0.388316 Eh
Sum of electronic and zero-point Energies -2524.326932 Eh
Sum of electronic and thermal Energies -2524.290478 Eh
Sum of electronic and thermal Enthalpies -2524.289533 Eh
Sum of electronic and thermal Free Energies -2524.401869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3908 3.3246 -8.4864 21.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.6443 -258.3629 -258.1670 84.7488 20.2561 10.0352

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