GENERAL INFO

Title: /Scaling_factors H2_(opt-freq)_-_wB97X-D_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308413
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: H2
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 D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -1.17662580886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.0774 -2.0774 -1.4961 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.17662580886 Eh
Zero-point correction 0.010108 Eh
Thermal correction to Energy 0.012468 Eh
Thermal correction to Enthalpy 0.013413 Eh
Thermal correction to Gibbs Free Energy -0.001380 Eh
Sum of electronic and zero-point Energies -1.166518 Eh
Sum of electronic and thermal Energies -1.164157 Eh
Sum of electronic and thermal Enthalpies -1.163213 Eh
Sum of electronic and thermal Free Energies -1.178006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.0774 -2.0774 -1.4961 -0.0000 -0.0000 0.0000

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