GENERAL INFO

Title: hx-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304871
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO3
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1501.13456598 Eh
Zero-point correction 0.132944 Eh
Thermal correction to Energy 0.147286 Eh
Thermal correction to Enthalpy 0.148230 Eh
Thermal correction to Gibbs Free Energy 0.089019 Eh
Sum of electronic and zero-point Energies -1501.001622 Eh
Sum of electronic and thermal Energies -1500.987280 Eh
Sum of electronic and thermal Enthalpies -1500.986336 Eh
Sum of electronic and thermal Free Energies -1501.045547 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.13456598 Eh

Energy Value Units
HF -1501.134566 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1501.13456598 Eh
Zero-point correction 0.132944 Eh
Thermal correction to Energy 0.147286 Eh
Thermal correction to Enthalpy 0.148230 Eh
Thermal correction to Gibbs Free Energy 0.089019 Eh
Sum of electronic and zero-point Energies -1501.001622 Eh
Sum of electronic and thermal Energies -1500.987280 Eh
Sum of electronic and thermal Enthalpies -1500.986336 Eh
Sum of electronic and thermal Free Energies -1501.045547 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.13456598 Eh

Energy Value Units
HF -1501.134566 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8979 -1.5512 -1.4406 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0163 -106.1199 -101.1183 -3.1073 -5.1416 -2.1094

JOB |

Energies

Energy Value Units
SCF Done: -1501.13456598 Eh

Energy Value Units
HF -1501.134566 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8978 -1.5512 -1.4406 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0162 -106.1199 -101.1183 -3.1073 -5.1416 -2.1094

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