GENERAL INFO

Title: h2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313093
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc
Formula: H2
Calculation type: Single point Minimum
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -1.17853935735 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
-2.0291 -2.0291 -1.5076 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.17853935735 Eh
Zero-point correction 0.010174 Eh
Thermal correction to Energy 0.012534 Eh
Thermal correction to Enthalpy 0.013478 Eh
Thermal correction to Gibbs Free Energy -0.001314 Eh
Sum of electronic and zero-point Energies -1.168366 Eh
Sum of electronic and thermal Energies -1.166005 Eh
Sum of electronic and thermal Enthalpies -1.165061 Eh
Sum of electronic and thermal Free Energies -1.179853 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
-2.0291 -2.0291 -1.5076 0.0000 0.0000 0.0000

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