GENERAL INFO

Title: trans-7-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293534
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO4
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: -1576.23986363 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1576.24203298 Eh

Energy Value Units
HF -1576.242033 Eh

Spin

S^2

S**2 before annihilation = 0.4221

JOB |

Energies

Energy Value Units
SCF Done: -1576.24203298 Eh
Zero-point correction 0.135900 Eh
Thermal correction to Energy 0.151418 Eh
Thermal correction to Enthalpy 0.152363 Eh
Thermal correction to Gibbs Free Energy 0.092006 Eh
Sum of electronic and zero-point Energies -1576.106133 Eh
Sum of electronic and thermal Energies -1576.090615 Eh
Sum of electronic and thermal Enthalpies -1576.089670 Eh
Sum of electronic and thermal Free Energies -1576.150027 Eh

Spin

S^2

S**2 before annihilation = 0.4221

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1576.24203298 Eh

Energy Value Units
HF -1576.242033 Eh

Spin

S^2

S**2 before annihilation = 0.4221

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5872 0.0001 -3.4494 3.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7637 -123.7569 -104.7332 0.0004 13.4832 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1576.24203298 Eh

Energy Value Units
HF -1576.242033 Eh

Spin

S^2

S**2 before annihilation = 0.4221

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5872 0.0001 -3.4494 3.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7637 -123.7569 -104.7332 0.0004 13.4832 -0.0069

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