GENERAL INFO

Title: 8-s-oxygencoordinated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304829
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: -1501.11964575 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1501.12087270 Eh

Energy Value Units
HF -1501.1208727 Eh

Spin

S^2

S**2 before annihilation = 0.3161

JOB |

Energies

Energy Value Units
SCF Done: -1501.12087270 Eh
Zero-point correction 0.129904 Eh
Thermal correction to Energy 0.145167 Eh
Thermal correction to Enthalpy 0.146111 Eh
Thermal correction to Gibbs Free Energy 0.083949 Eh
Sum of electronic and zero-point Energies -1500.990969 Eh
Sum of electronic and thermal Energies -1500.975706 Eh
Sum of electronic and thermal Enthalpies -1500.974762 Eh
Sum of electronic and thermal Free Energies -1501.036924 Eh

Spin

S^2

S**2 before annihilation = 0.3161

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.12087270 Eh

Energy Value Units
HF -1501.1208727 Eh

Spin

S^2

S**2 before annihilation = 0.3161

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3578 0.0005 -4.0604 4.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3177 -115.8495 -101.7470 -0.0009 10.1667 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1501.12087270 Eh

Energy Value Units
HF -1501.1208727 Eh

Spin

S^2

S**2 before annihilation = 0.3161

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3578 0.0005 -4.0604 4.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3177 -115.8495 -101.7470 -0.0009 10.1667 -0.0028

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