GENERAL INFO

Title: 9-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304873
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO3
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: -1501.13876810 Eh

Spin

S^2

S**2 before annihilation = 0.7309

JOB |

Energies

Energy Value Units
SCF Done: -1501.13876810 Eh
Zero-point correction 0.131332 Eh
Thermal correction to Energy 0.145336 Eh
Thermal correction to Enthalpy 0.146280 Eh
Thermal correction to Gibbs Free Energy 0.088914 Eh
Sum of electronic and zero-point Energies -1501.007436 Eh
Sum of electronic and thermal Energies -1500.993432 Eh
Sum of electronic and thermal Enthalpies -1500.992488 Eh
Sum of electronic and thermal Free Energies -1501.049854 Eh

Spin

S^2

S**2 before annihilation = 0.7309

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.13876810 Eh

Energy Value Units
HF -1501.1387681 Eh

Spin

S^2

S**2 before annihilation = 0.7309

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5282 2.9969 0.1509 6.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1252 -98.1135 -111.4369 -8.9913 -2.7074 3.9721

JOB |

Energies

Energy Value Units
SCF Done: -1501.13876810 Eh

Energy Value Units
HF -1501.1387681 Eh

Spin

S^2

S**2 before annihilation = 0.7309

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5282 2.9969 0.1509 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1251 -98.1135 -111.4369 -8.9913 -2.7074 3.9721

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