GENERAL INFO

Title: 2-cis-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321469
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: -989.034860794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1373 -5.5972 -6.7905 9.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5881 -106.4651 -119.4119 -18.0228 -10.0313 -8.6700

JOB |

Energies

Energy Value Units
SCF Done: -989.034860794 Eh
Zero-point correction 0.267024 Eh
Thermal correction to Energy 0.284947 Eh
Thermal correction to Enthalpy 0.285891 Eh
Thermal correction to Gibbs Free Energy 0.217660 Eh
Sum of electronic and zero-point Energies -988.767837 Eh
Sum of electronic and thermal Energies -988.749914 Eh
Sum of electronic and thermal Enthalpies -988.748970 Eh
Sum of electronic and thermal Free Energies -988.817201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1373 -5.5972 -6.7905 9.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5881 -106.4651 -119.4119 -18.0228 -10.0313 -8.6700

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