GENERAL INFO

Title: 2-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256552
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H14Cl2MoO4
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: -1525.86468409 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.86468409 Eh
Zero-point correction 0.207195 Eh
Thermal correction to Energy 0.225033 Eh
Thermal correction to Enthalpy 0.225977 Eh
Thermal correction to Gibbs Free Energy 0.161300 Eh
Sum of electronic and zero-point Energies -1525.657489 Eh
Sum of electronic and thermal Energies -1525.639651 Eh
Sum of electronic and thermal Enthalpies -1525.638707 Eh
Sum of electronic and thermal Free Energies -1525.703384 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.86468409 Eh

Energy Value Units
HF -1525.8646841 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.86468409 Eh

Energy Value Units
HF -1525.8646841 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3732 2.6313 0.6361 5.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0372 -113.4975 -108.1339 6.2713 3.8712 -1.1259

JOB |

Energies

Energy Value Units
SCF Done: -1525.86468409 Eh

Energy Value Units
HF -1525.8646841 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3732 2.6313 0.6361 5.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0371 -113.4975 -108.1338 6.2713 3.8711 -1.1259

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