GENERAL INFO

Title: 2051U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492984
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N3O13P2Se
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: -4770.44013128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1662 24.3246 -8.7884 26.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.7932 -332.6064 -260.6725 -52.4340 26.7090 15.6915

JOB |

Energies

Energy Value Units
SCF Done: -4770.44013128 Eh
Zero-point correction 0.404385 Eh
Thermal correction to Energy 0.437419 Eh
Thermal correction to Enthalpy 0.438363 Eh
Thermal correction to Gibbs Free Energy 0.336041 Eh
Sum of electronic and zero-point Energies -4770.035746 Eh
Sum of electronic and thermal Energies -4770.002713 Eh
Sum of electronic and thermal Enthalpies -4770.001769 Eh
Sum of electronic and thermal Free Energies -4770.104090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1662 24.3246 -8.7884 26.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.7932 -332.6064 -260.6725 -52.4340 26.7090 15.6915

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