GENERAL INFO

Title: 5-s-nowater
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304833
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H12Cl2MoO3
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: -1449.51149980 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1449.51149980 Eh
Zero-point correction 0.176402 Eh
Thermal correction to Energy 0.194463 Eh
Thermal correction to Enthalpy 0.195407 Eh
Thermal correction to Gibbs Free Energy 0.128070 Eh
Sum of electronic and zero-point Energies -1449.335098 Eh
Sum of electronic and thermal Energies -1449.317037 Eh
Sum of electronic and thermal Enthalpies -1449.316093 Eh
Sum of electronic and thermal Free Energies -1449.383430 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1449.51149980 Eh

Energy Value Units
HF -1449.5114998 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1449.51149980 Eh

Energy Value Units
HF -1449.5114998 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 12.5533 -0.9318 12.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0598 -101.6001 -102.6422 -1.6756 3.3091 -4.1538

JOB |

Energies

Energy Value Units
SCF Done: -1449.51149980 Eh

Energy Value Units
HF -1449.5114998 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 12.5533 -0.9318 12.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0598 -101.6001 -102.6422 -1.6756 3.3091 -4.1538

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