GENERAL INFO

Title: 3-exo-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321474
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: -1106.91843140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7679 6.7453 -0.4265 12.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1534 -121.5129 -141.7538 5.2823 -11.0516 -1.8859

JOB |

Energies

Energy Value Units
SCF Done: -1106.91843140 Eh
Zero-point correction 0.352732 Eh
Thermal correction to Energy 0.374396 Eh
Thermal correction to Enthalpy 0.375340 Eh
Thermal correction to Gibbs Free Energy 0.299541 Eh
Sum of electronic and zero-point Energies -1106.565700 Eh
Sum of electronic and thermal Energies -1106.544035 Eh
Sum of electronic and thermal Enthalpies -1106.543091 Eh
Sum of electronic and thermal Free Energies -1106.618890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7679 6.7453 -0.4265 12.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1534 -121.5129 -141.7538 5.2824 -11.0516 -1.8859

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