GENERAL INFO

Title: two_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305367
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: H4O2
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

JOB |

Energies

Energy Value Units
SCF Done: -152.680752905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1889 -2.0088 -4.1246 5.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8225 -19.6002 -16.0715 -3.0861 -2.0156 -6.2602

JOB |

Energies

Energy Value Units
SCF Done: -152.680752905 Eh
Zero-point correction 0.046153 Eh
Thermal correction to Energy 0.051729 Eh
Thermal correction to Enthalpy 0.052673 Eh
Thermal correction to Gibbs Free Energy 0.020364 Eh
Sum of electronic and zero-point Energies -152.634600 Eh
Sum of electronic and thermal Energies -152.629024 Eh
Sum of electronic and thermal Enthalpies -152.628080 Eh
Sum of electronic and thermal Free Energies -152.660389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1889 -2.0088 -4.1246 5.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8225 -19.6002 -16.0715 -3.0861 -2.0156 -6.2602

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