GENERAL INFO

Title: 1-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256554
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: Cl2MoO2
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1138.75084473 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1138.75084473 Eh
Zero-point correction 0.009417 Eh
Thermal correction to Energy 0.015455 Eh
Thermal correction to Enthalpy 0.016399 Eh
Thermal correction to Gibbs Free Energy -0.022405 Eh
Sum of electronic and zero-point Energies -1138.741428 Eh
Sum of electronic and thermal Energies -1138.735390 Eh
Sum of electronic and thermal Enthalpies -1138.734445 Eh
Sum of electronic and thermal Free Energies -1138.773249 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1138.75084473 Eh

Energy Value Units
HF -1138.7508447 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1138.75084473 Eh

Energy Value Units
HF -1138.7508447 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.4889 0.0000 1.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6509 -59.8572 -59.9845 -0.0001 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1138.75084473 Eh

Energy Value Units
HF -1138.7508447 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.4889 0.0000 1.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6509 -59.8572 -59.9845 -0.0001 0.0001 -0.0000

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