GENERAL INFO

Title: oh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Naeem, Muhammad Saad
Formula: HO
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -75.7207737663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.1726 1.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9808 -7.9808 -6.9251 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -75.7207737663 Eh
Zero-point correction 0.007784 Eh
Thermal correction to Energy 0.010145 Eh
Thermal correction to Enthalpy 0.011089 Eh
Thermal correction to Gibbs Free Energy -0.008512 Eh
Sum of electronic and zero-point Energies -75.712989 Eh
Sum of electronic and thermal Energies -75.710629 Eh
Sum of electronic and thermal Enthalpies -75.709685 Eh
Sum of electronic and thermal Free Energies -75.729285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.1726 1.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9808 -7.9808 -6.9251 0.0000 0.0000 0.0000

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