GENERAL INFO

Title: 7-s-no-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304830
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H5Cl2MoNO3
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: -1499.85952618 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1499.87588041 Eh

Energy Value Units
HF -1499.8758804 Eh

Spin

S^2

S**2 before annihilation = 0.9140

JOB |

Energies

Energy Value Units
SCF Done: -1499.87588041 Eh
Zero-point correction 0.109442 Eh
Thermal correction to Energy 0.121927 Eh
Thermal correction to Enthalpy 0.122871 Eh
Thermal correction to Gibbs Free Energy 0.068323 Eh
Sum of electronic and zero-point Energies -1499.766439 Eh
Sum of electronic and thermal Energies -1499.753953 Eh
Sum of electronic and thermal Enthalpies -1499.753009 Eh
Sum of electronic and thermal Free Energies -1499.807557 Eh

Spin

S^2

S**2 before annihilation = 0.9140

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1499.87588041 Eh

Energy Value Units
HF -1499.8758804 Eh

Spin

S^2

S**2 before annihilation = 0.9140

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6525 -0.0002 0.3000 8.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2254 -103.0098 -108.0958 -0.0013 -2.8742 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1499.87588041 Eh

Energy Value Units
HF -1499.8758804 Eh

Spin

S^2

S**2 before annihilation = 0.9140

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6524 -0.0002 0.3000 8.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2253 -103.0098 -108.0958 -0.0013 -2.8742 -0.0056

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