GENERAL INFO

Title: cis-ts-45-s-stable
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/258600
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: -1525.83666112 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.83688492 Eh

Energy Value Units
HF -1525.8368849 Eh

Spin

S^2

S**2 before annihilation = 0.1534

JOB |

Energies

Energy Value Units
SCF Done: -1525.83688492 Eh
Zero-point correction 0.201471 Eh
Thermal correction to Energy 0.220801 Eh
Thermal correction to Enthalpy 0.221745 Eh
Thermal correction to Gibbs Free Energy 0.153754 Eh
Sum of electronic and zero-point Energies -1525.635414 Eh
Sum of electronic and thermal Energies -1525.616084 Eh
Sum of electronic and thermal Enthalpies -1525.615140 Eh
Sum of electronic and thermal Free Energies -1525.683130 Eh

Spin

S^2

S**2 before annihilation = 0.1534

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.83688492 Eh

Energy Value Units
HF -1525.8368849 Eh

Spin

S^2

S**2 before annihilation = 0.1534

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6148 -0.5362 0.4206 9.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9684 -115.5997 -106.8710 -6.2092 4.3523 -3.6584

JOB |

Energies

Energy Value Units
SCF Done: -1525.83688492 Eh

Energy Value Units
HF -1525.8368849 Eh

Spin

S^2

S**2 before annihilation = 0.1534

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6148 -0.5362 0.4206 9.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9684 -115.5997 -106.8710 -6.2092 4.3523 -3.6584

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