GENERAL INFO

Title: 71-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292232
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: -1576.25479836 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1576.25479836 Eh
Zero-point correction 0.134984 Eh
Thermal correction to Energy 0.150849 Eh
Thermal correction to Enthalpy 0.151793 Eh
Thermal correction to Gibbs Free Energy 0.089246 Eh
Sum of electronic and zero-point Energies -1576.119815 Eh
Sum of electronic and thermal Energies -1576.103950 Eh
Sum of electronic and thermal Enthalpies -1576.103006 Eh
Sum of electronic and thermal Free Energies -1576.165553 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1576.25479836 Eh

Energy Value Units
HF -1576.2547984 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1576.25479836 Eh

Energy Value Units
HF -1576.2547984 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3649 -1.8455 0.3904 13.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1721 -102.0780 -121.5241 -0.5073 0.1442 -1.5358

JOB |

Energies

Energy Value Units
SCF Done: -1576.25479836 Eh

Energy Value Units
HF -1576.2547984 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3649 -1.8455 0.3904 13.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1721 -102.0780 -121.5241 -0.5073 0.1442 -1.5359

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