GENERAL INFO

Title: 4-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270688
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: -1525.85807849 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.85807849 Eh
Zero-point correction 0.206924 Eh
Thermal correction to Energy 0.224226 Eh
Thermal correction to Enthalpy 0.225170 Eh
Thermal correction to Gibbs Free Energy 0.163299 Eh
Sum of electronic and zero-point Energies -1525.651155 Eh
Sum of electronic and thermal Energies -1525.633852 Eh
Sum of electronic and thermal Enthalpies -1525.632908 Eh
Sum of electronic and thermal Free Energies -1525.694779 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.85807849 Eh

Energy Value Units
HF -1525.8580785 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.85807849 Eh

Energy Value Units
HF -1525.8580785 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0781 -3.7513 -0.7293 6.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6033 -97.6516 -112.9446 -6.3185 -3.9220 4.6984

JOB |

Energies

Energy Value Units
SCF Done: -1525.85807849 Eh

Energy Value Units
HF -1525.8580785 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0781 -3.7513 -0.7293 6.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6033 -97.6516 -112.9446 -6.3185 -3.9220 4.6984

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