GENERAL INFO

Title: h2_vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -1.17548241168 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
-2.0100 -2.0100 -1.5856 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.17548241168 Eh
Zero-point correction 0.010145 Eh
Thermal correction to Energy 0.012505 Eh
Thermal correction to Enthalpy 0.013450 Eh
Thermal correction to Gibbs Free Energy -0.001342 Eh
Sum of electronic and zero-point Energies -1.165338 Eh
Sum of electronic and thermal Energies -1.162977 Eh
Sum of electronic and thermal Enthalpies -1.162033 Eh
Sum of electronic and thermal Free Energies -1.176825 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
-2.0100 -2.0100 -1.5856 0.0000 0.0000 0.0000

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