GENERAL INFO

Title: /Scaling_factors H2O_(opt-freq)_-_M06-2X_3-21G_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308336
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: H2O
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -75.9387016750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.3263 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8944 -4.1331 -5.8702 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -75.9387016750 Eh
Zero-point correction 0.020222 Eh
Thermal correction to Energy 0.023057 Eh
Thermal correction to Enthalpy 0.024001 Eh
Thermal correction to Gibbs Free Energy 0.002497 Eh
Sum of electronic and zero-point Energies -75.918480 Eh
Sum of electronic and thermal Energies -75.915645 Eh
Sum of electronic and thermal Enthalpies -75.914701 Eh
Sum of electronic and thermal Free Energies -75.936205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.3263 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8944 -4.1331 -5.8702 0.0000 0.0000 -0.0000

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