GENERAL INFO

Title: /Scaling_factors H2O_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308232
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: -76.4340684905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.8813 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7062 -4.3715 -6.4080 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4340684905 Eh
Zero-point correction 0.021590 Eh
Thermal correction to Energy 0.024425 Eh
Thermal correction to Enthalpy 0.025370 Eh
Thermal correction to Gibbs Free Energy 0.003959 Eh
Sum of electronic and zero-point Energies -76.412478 Eh
Sum of electronic and thermal Energies -76.409643 Eh
Sum of electronic and thermal Enthalpies -76.408699 Eh
Sum of electronic and thermal Free Energies -76.430110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.8813 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7062 -4.3715 -6.4080 0.0000 0.0000 -0.0000

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