GENERAL INFO

Title: 7-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256544
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO4
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: -1576.23483175 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1576.23483175 Eh
Zero-point correction 0.136223 Eh
Thermal correction to Energy 0.151772 Eh
Thermal correction to Enthalpy 0.152716 Eh
Thermal correction to Gibbs Free Energy 0.091881 Eh
Sum of electronic and zero-point Energies -1576.098608 Eh
Sum of electronic and thermal Energies -1576.083060 Eh
Sum of electronic and thermal Enthalpies -1576.082116 Eh
Sum of electronic and thermal Free Energies -1576.142951 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1576.23483175 Eh

Energy Value Units
HF -1576.2348318 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1576.23483175 Eh

Energy Value Units
HF -1576.2348318 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3611 -6.5018 -1.7461 10.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7704 -102.0962 -113.5589 -7.5731 -3.5644 -0.8186

JOB |

Energies

Energy Value Units
SCF Done: -1576.23483175 Eh

Energy Value Units
HF -1576.2348318 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3611 -6.5018 -1.7461 10.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7704 -102.0962 -113.5589 -7.5731 -3.5644 -0.8186

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