GENERAL INFO

Title: 12-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304867
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H9Cl2MoNO3
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: -1502.35647858 Eh

Spin

S^2

S**2 before annihilation = 1.0515

JOB |

Energies

Energy Value Units
SCF Done: -1502.35761282 Eh
Zero-point correction 0.149937 Eh
Thermal correction to Energy 0.166773 Eh
Thermal correction to Enthalpy 0.167717 Eh
Thermal correction to Gibbs Free Energy 0.101452 Eh
Sum of electronic and zero-point Energies -1502.207676 Eh
Sum of electronic and thermal Energies -1502.190840 Eh
Sum of electronic and thermal Enthalpies -1502.189896 Eh
Sum of electronic and thermal Free Energies -1502.256160 Eh

Spin

S^2

S**2 before annihilation = 1.0516

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.35761282 Eh

Energy Value Units
HF -1502.3576128 Eh

Spin

S^2

S**2 before annihilation = 1.0516

JOB |

Energies

Energy Value Units
SCF Done: -1502.35761282 Eh
Zero-point correction 0.149937 Eh
Thermal correction to Energy 0.166773 Eh
Thermal correction to Enthalpy 0.167717 Eh
Thermal correction to Gibbs Free Energy 0.101452 Eh
Sum of electronic and zero-point Energies -1502.207676 Eh
Sum of electronic and thermal Energies -1502.190840 Eh
Sum of electronic and thermal Enthalpies -1502.189896 Eh
Sum of electronic and thermal Free Energies -1502.256160 Eh

Spin

S^2

S**2 before annihilation = 1.0516

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.35761282 Eh

Energy Value Units
HF -1502.3576128 Eh

Spin

S^2

S**2 before annihilation = 1.0516

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1873 4.4882 -4.2993 7.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2228 -102.9212 -109.5445 -7.5543 7.3352 -5.4757

JOB |

Energies

Energy Value Units
SCF Done: -1502.35761282 Eh

Energy Value Units
HF -1502.3576128 Eh

Spin

S^2

S**2 before annihilation = 1.0516

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1873 4.4881 -4.2993 7.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2229 -102.9212 -109.5445 -7.5544 7.3352 -5.4757

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