GENERAL INFO

Title: 2-endo-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321478
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H14N2O5
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: -989.036433596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0228 -6.6553 -0.2363 12.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8448 -110.8433 -119.5265 -5.4835 14.6041 4.4862

JOB |

Energies

Energy Value Units
SCF Done: -989.036433596 Eh
Zero-point correction 0.267046 Eh
Thermal correction to Energy 0.285005 Eh
Thermal correction to Enthalpy 0.285949 Eh
Thermal correction to Gibbs Free Energy 0.217484 Eh
Sum of electronic and zero-point Energies -988.769388 Eh
Sum of electronic and thermal Energies -988.751428 Eh
Sum of electronic and thermal Enthalpies -988.750484 Eh
Sum of electronic and thermal Free Energies -988.818950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0228 -6.6553 -0.2363 12.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8448 -110.8433 -119.5265 -5.4835 14.6041 4.4862

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