GENERAL INFO

Title: 3-endo-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321477
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: -1106.91883171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7621 -6.9843 -0.0539 12.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4783 -122.2375 -141.3506 4.8281 13.8577 2.5860

JOB |

Energies

Energy Value Units
SCF Done: -1106.91883171 Eh
Zero-point correction 0.352570 Eh
Thermal correction to Energy 0.374238 Eh
Thermal correction to Enthalpy 0.375182 Eh
Thermal correction to Gibbs Free Energy 0.299313 Eh
Sum of electronic and zero-point Energies -1106.566262 Eh
Sum of electronic and thermal Energies -1106.544594 Eh
Sum of electronic and thermal Enthalpies -1106.543650 Eh
Sum of electronic and thermal Free Energies -1106.619519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7621 -6.9843 -0.0539 12.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4783 -122.2375 -141.3506 4.8281 13.8577 2.5860

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