GENERAL INFO

Title: o3_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321987
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: O3
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 C2V NOp 4

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.007903 Eh
Thermal correction to Energy 0.010835 Eh
Thermal correction to Enthalpy 0.011779 Eh
Thermal correction to Gibbs Free Energy -0.015156 Eh
Sum of electronic and zero-point Energies -225.119076 Eh
Sum of electronic and thermal Energies -225.116145 Eh
Sum of electronic and thermal Enthalpies -225.115200 Eh
Sum of electronic and thermal Free Energies -225.142135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7258 0.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1648 -17.3681 -15.6568 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -225.1269794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7258 0.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1648 -17.3681 -15.6568 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -225.1269794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7258 0.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1648 -17.3681 -15.6568 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -225.1269794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7258 0.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1648 -17.3681 -15.6568 0.0000 0.0000 0.0000

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