GENERAL INFO

Title: /HOOH HOOH_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328060
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: H2O2
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 C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -151.549639086 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
-8.1086 -11.5674 -12.9359 3.6274 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -151.549639086 Eh
Zero-point correction 0.026418 Eh
Thermal correction to Energy 0.029298 Eh
Thermal correction to Enthalpy 0.030242 Eh
Thermal correction to Gibbs Free Energy 0.004977 Eh
Sum of electronic and zero-point Energies -151.523221 Eh
Sum of electronic and thermal Energies -151.520341 Eh
Sum of electronic and thermal Enthalpies -151.519397 Eh
Sum of electronic and thermal Free Energies -151.544662 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
-8.1086 -11.5674 -12.9359 3.6274 0.0000 0.0000

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