GENERAL INFO

Title: 348G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492929
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C21H31N6O13P2
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: -2807.68625205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
80.0486 -5.1513 6.3128 80.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4047 -327.2975 -277.7532 -65.6652 45.9293 5.5423

JOB |

Energies

Energy Value Units
SCF Done: -2807.68625205 Eh
Zero-point correction 0.575653 Eh
Thermal correction to Energy 0.618487 Eh
Thermal correction to Enthalpy 0.619432 Eh
Thermal correction to Gibbs Free Energy 0.492994 Eh
Sum of electronic and zero-point Energies -2807.110599 Eh
Sum of electronic and thermal Energies -2807.067765 Eh
Sum of electronic and thermal Enthalpies -2807.066820 Eh
Sum of electronic and thermal Free Energies -2807.193258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
80.0486 -5.1513 6.3128 80.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4047 -327.2975 -277.7532 -65.6652 45.9293 5.5423

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