GENERAL INFO

Title: anl-cx-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293355
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: -1502.40905219 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1502.40905219 Eh
Zero-point correction 0.152111 Eh
Thermal correction to Energy 0.169072 Eh
Thermal correction to Enthalpy 0.170017 Eh
Thermal correction to Gibbs Free Energy 0.100540 Eh
Sum of electronic and zero-point Energies -1502.256942 Eh
Sum of electronic and thermal Energies -1502.239980 Eh
Sum of electronic and thermal Enthalpies -1502.239036 Eh
Sum of electronic and thermal Free Energies -1502.308512 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.40905219 Eh

Energy Value Units
HF -1502.4090522 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1502.40905219 Eh

Energy Value Units
HF -1502.4090522 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6887 -0.7362 -4.0636 7.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6468 -105.1513 -105.1394 5.2595 -14.7393 -3.9971

JOB |

Energies

Energy Value Units
SCF Done: -1502.40905219 Eh

Energy Value Units
HF -1502.4090522 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6887 -0.7362 -4.0636 7.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6468 -105.1513 -105.1394 5.2596 -14.7393 -3.9971

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