GENERAL INFO

Title: 044C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492888
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H23N3O11P2
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: -2221.70603638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3757 5.6214 6.8986 23.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0553 -244.3360 -230.3052 42.1899 38.8092 33.4791

JOB |

Energies

Energy Value Units
SCF Done: -2221.70603638 Eh
Zero-point correction 0.411193 Eh
Thermal correction to Energy 0.443475 Eh
Thermal correction to Enthalpy 0.444419 Eh
Thermal correction to Gibbs Free Energy 0.341054 Eh
Sum of electronic and zero-point Energies -2221.294843 Eh
Sum of electronic and thermal Energies -2221.262562 Eh
Sum of electronic and thermal Enthalpies -2221.261618 Eh
Sum of electronic and thermal Free Energies -2221.364982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3757 5.6214 6.8986 23.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0553 -244.3360 -230.3052 42.1899 38.8092 33.4791

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