GENERAL INFO

Title: 11-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270671
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H9Cl2MoNO3
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: -1502.32738073 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1502.32738073 Eh

Energy Value Units
HF -1502.3273807 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1502.32738073 Eh
Zero-point correction 0.154828 Eh
Thermal correction to Energy 0.170692 Eh
Thermal correction to Enthalpy 0.171636 Eh
Thermal correction to Gibbs Free Energy 0.108756 Eh
Sum of electronic and zero-point Energies -1502.172553 Eh
Sum of electronic and thermal Energies -1502.156688 Eh
Sum of electronic and thermal Enthalpies -1502.155744 Eh
Sum of electronic and thermal Free Energies -1502.218625 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.32738073 Eh

Energy Value Units
HF -1502.3273807 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3698 -0.5500 -2.3290 2.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5841 -111.1121 -94.8253 0.8147 12.2502 1.5055

JOB |

Energies

Energy Value Units
SCF Done: -1502.32738073 Eh

Energy Value Units
HF -1502.3273807 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3698 -0.5500 -2.3290 2.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5841 -111.1121 -94.8253 0.8147 12.2502 1.5055

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