GENERAL INFO

Title: 7-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304844
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1576.23089634 Eh

Spin

S^2

S**2 before annihilation = 2.0271

JOB |

Energies

Energy Value Units
SCF Done: -1576.23089634 Eh
Zero-point correction 0.134253 Eh
Thermal correction to Energy 0.149673 Eh
Thermal correction to Enthalpy 0.150617 Eh
Thermal correction to Gibbs Free Energy 0.088759 Eh
Sum of electronic and zero-point Energies -1576.096644 Eh
Sum of electronic and thermal Energies -1576.081223 Eh
Sum of electronic and thermal Enthalpies -1576.080279 Eh
Sum of electronic and thermal Free Energies -1576.142137 Eh

Spin

S^2

S**2 before annihilation = 2.0271

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1576.23089634 Eh

Energy Value Units
HF -1576.2308963 Eh

Spin

S^2

S**2 before annihilation = 2.0271

JOB |

Energies

Energy Value Units
SCF Done: -1576.23089634 Eh

Energy Value Units
HF -1576.2308963 Eh

Spin

S^2

S**2 before annihilation = 2.0271

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8505 -4.8777 3.1975 8.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8852 -102.3734 -109.9507 6.0566 -7.4683 -3.9784

JOB |

Energies

Energy Value Units
SCF Done: -1576.23089634 Eh

Energy Value Units
HF -1576.2308963 Eh

Spin

S^2

S**2 before annihilation = 2.0271

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8505 -4.8778 3.1975 8.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8851 -102.3734 -109.9507 6.0566 -7.4683 -3.9784

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