GENERAL INFO

Title: 3_B_prime_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321458
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C16H21N2O6
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: -1182.85577703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6872 2.1046 -5.5426 8.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3189 -159.7582 -155.9529 1.2001 3.6020 -5.2720

JOB |

Energies

Energy Value Units
SCF Done: -1182.85577703 Eh
Zero-point correction 0.366037 Eh
Thermal correction to Energy 0.388885 Eh
Thermal correction to Enthalpy 0.389829 Eh
Thermal correction to Gibbs Free Energy 0.313169 Eh
Sum of electronic and zero-point Energies -1182.489740 Eh
Sum of electronic and thermal Energies -1182.466892 Eh
Sum of electronic and thermal Enthalpies -1182.465948 Eh
Sum of electronic and thermal Free Energies -1182.542608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6872 2.1046 -5.5426 8.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3189 -159.7582 -155.9529 1.2001 3.6020 -5.2720

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