GENERAL INFO

Title: 8-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304843
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1501.11876077 Eh

Spin

S^2

S**2 before annihilation = 2.0324

JOB |

Energies

Energy Value Units
SCF Done: -1501.11876077 Eh
Zero-point correction 0.129408 Eh
Thermal correction to Energy 0.144829 Eh
Thermal correction to Enthalpy 0.145773 Eh
Thermal correction to Gibbs Free Energy 0.083441 Eh
Sum of electronic and zero-point Energies -1500.989352 Eh
Sum of electronic and thermal Energies -1500.973932 Eh
Sum of electronic and thermal Enthalpies -1500.972988 Eh
Sum of electronic and thermal Free Energies -1501.035320 Eh

Spin

S^2

S**2 before annihilation = 2.0324

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.11876077 Eh

Energy Value Units
HF -1501.1187608 Eh

Spin

S^2

S**2 before annihilation = 2.0324

JOB |

Energies

Energy Value Units
SCF Done: -1501.11876077 Eh

Energy Value Units
HF -1501.1187608 Eh

Spin

S^2

S**2 before annihilation = 2.0324

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1546 -0.0195 0.7263 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0653 -116.3538 -105.2205 0.0941 -5.1214 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -1501.11876077 Eh

Energy Value Units
HF -1501.1187608 Eh

Spin

S^2

S**2 before annihilation = 2.0324

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1546 -0.0195 0.7263 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0653 -116.3537 -105.2205 0.0941 -5.1215 0.0324

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