GENERAL INFO

Title: /Scaling_factors H2O_(opt-freq)_-_wB97X-D_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308411
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -76.4359419516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.9766 1.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7056 -4.3319 -6.3886 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4359419516 Eh
Zero-point correction 0.021781 Eh
Thermal correction to Energy 0.024616 Eh
Thermal correction to Enthalpy 0.025561 Eh
Thermal correction to Gibbs Free Energy 0.004155 Eh
Sum of electronic and zero-point Energies -76.414161 Eh
Sum of electronic and thermal Energies -76.411325 Eh
Sum of electronic and thermal Enthalpies -76.410381 Eh
Sum of electronic and thermal Free Energies -76.431787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.9766 1.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7056 -4.3319 -6.3886 0.0000 0.0000 0.0000

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