GENERAL INFO

Title: 2_A_prime_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321467
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H15N2O6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1064.97931005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 2.8718 5.7054 6.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5332 -124.3377 -128.5471 13.8929 8.2633 3.3385

JOB |

Energies

Energy Value Units
SCF Done: -1064.97931005 Eh
Zero-point correction 0.280785 Eh
Thermal correction to Energy 0.300070 Eh
Thermal correction to Enthalpy 0.301014 Eh
Thermal correction to Gibbs Free Energy 0.231444 Eh
Sum of electronic and zero-point Energies -1064.698525 Eh
Sum of electronic and thermal Energies -1064.679240 Eh
Sum of electronic and thermal Enthalpies -1064.678296 Eh
Sum of electronic and thermal Free Energies -1064.747866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 2.8718 5.7054 6.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5332 -124.3377 -128.5471 13.8929 8.2633 3.3385

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