GENERAL INFO

Title: 3-cis-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321466
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C16H20N2O5
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1106.91714478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2137 -3.7398 7.5716 8.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6934 -117.5959 -143.3536 -0.8121 -11.0608 0.7874

JOB |

Energies

Energy Value Units
SCF Done: -1106.91714478 Eh
Zero-point correction 0.352771 Eh
Thermal correction to Energy 0.374284 Eh
Thermal correction to Enthalpy 0.375228 Eh
Thermal correction to Gibbs Free Energy 0.300739 Eh
Sum of electronic and zero-point Energies -1106.564374 Eh
Sum of electronic and thermal Energies -1106.542861 Eh
Sum of electronic and thermal Enthalpies -1106.541916 Eh
Sum of electronic and thermal Free Energies -1106.616406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2137 -3.7398 7.5716 8.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6934 -117.5959 -143.3536 -0.8121 -11.0608 0.7874

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