GENERAL INFO

Title: 2_B_prime_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321460
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: -1064.97893923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9476 1.1974 8.5650 9.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3706 -150.9277 -125.9416 13.3579 -10.0264 6.0427

JOB |

Energies

Energy Value Units
SCF Done: -1064.97893923 Eh
Zero-point correction 0.281109 Eh
Thermal correction to Energy 0.300171 Eh
Thermal correction to Enthalpy 0.301115 Eh
Thermal correction to Gibbs Free Energy 0.232341 Eh
Sum of electronic and zero-point Energies -1064.697830 Eh
Sum of electronic and thermal Energies -1064.678768 Eh
Sum of electronic and thermal Enthalpies -1064.677824 Eh
Sum of electronic and thermal Free Energies -1064.746598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9476 1.1974 8.5650 9.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3706 -150.9277 -125.9416 13.3579 -10.0264 6.0427

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