GENERAL INFO

Title: 2-exo-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321475
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: -989.035837027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1183 -6.0519 1.7089 12.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9519 -112.5754 -117.2038 7.8439 11.0967 -0.8094

JOB |

Energies

Energy Value Units
SCF Done: -989.035837027 Eh
Zero-point correction 0.266846 Eh
Thermal correction to Energy 0.284910 Eh
Thermal correction to Enthalpy 0.285854 Eh
Thermal correction to Gibbs Free Energy 0.216864 Eh
Sum of electronic and zero-point Energies -988.768991 Eh
Sum of electronic and thermal Energies -988.750927 Eh
Sum of electronic and thermal Enthalpies -988.749983 Eh
Sum of electronic and thermal Free Energies -988.818973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1183 -6.0519 1.7089 12.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9519 -112.5754 -117.2038 7.8439 11.0967 -0.8094

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