GENERAL INFO

Title: 4-s-nowater
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304834
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H12Cl2MoO3
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: -1449.51804322 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1449.51804322 Eh
Zero-point correction 0.181152 Eh
Thermal correction to Energy 0.196095 Eh
Thermal correction to Enthalpy 0.197039 Eh
Thermal correction to Gibbs Free Energy 0.138069 Eh
Sum of electronic and zero-point Energies -1449.336891 Eh
Sum of electronic and thermal Energies -1449.321948 Eh
Sum of electronic and thermal Enthalpies -1449.321004 Eh
Sum of electronic and thermal Free Energies -1449.379974 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1449.51804322 Eh

Energy Value Units
HF -1449.5180432 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1449.51804322 Eh

Energy Value Units
HF -1449.5180432 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8547 -0.7838 -1.0270 6.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5753 -104.3671 -103.1164 -0.3505 1.0951 1.8645

JOB |

Energies

Energy Value Units
SCF Done: -1449.51804322 Eh

Energy Value Units
HF -1449.5180432 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8547 -0.7838 -1.0270 6.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5754 -104.3671 -103.1164 -0.3505 1.0951 1.8645

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