GENERAL INFO

Title: hx-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304822
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO3
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: -1501.13416740 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1501.13416740 Eh
Zero-point correction 0.133107 Eh
Thermal correction to Energy 0.147297 Eh
Thermal correction to Enthalpy 0.148241 Eh
Thermal correction to Gibbs Free Energy 0.089038 Eh
Sum of electronic and zero-point Energies -1501.001060 Eh
Sum of electronic and thermal Energies -1500.986870 Eh
Sum of electronic and thermal Enthalpies -1500.985926 Eh
Sum of electronic and thermal Free Energies -1501.045130 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.13416740 Eh

Energy Value Units
HF -1501.1341674 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1501.13416740 Eh

Energy Value Units
HF -1501.1341674 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4130 1.4726 -1.5310 3.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2107 -103.9778 -103.3606 3.0883 -1.5771 2.4967

JOB |

Energies

Energy Value Units
SCF Done: -1501.13416740 Eh

Energy Value Units
HF -1501.1341674 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4130 1.4726 -1.5310 3.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2106 -103.9778 -103.3607 3.0882 -1.5771 2.4967

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