GENERAL INFO

Title: 1-exo-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321476
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H12N2O5
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: -949.729319380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2757 -6.4019 2.9973 12.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0742 -112.9018 -110.3072 16.4566 7.6142 2.1069

JOB |

Energies

Energy Value Units
SCF Done: -949.729319380 Eh
Zero-point correction 0.239127 Eh
Thermal correction to Energy 0.255649 Eh
Thermal correction to Enthalpy 0.256593 Eh
Thermal correction to Gibbs Free Energy 0.191019 Eh
Sum of electronic and zero-point Energies -949.490192 Eh
Sum of electronic and thermal Energies -949.473671 Eh
Sum of electronic and thermal Enthalpies -949.472726 Eh
Sum of electronic and thermal Free Energies -949.538300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2757 -6.4019 2.9973 12.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0743 -112.9018 -110.3072 16.4567 7.6142 2.1069

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