GENERAL INFO

Title: 13-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304790
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H9Cl2MoNO3
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1502.37048641 Eh

Energy Value Units
HF -1502.3704864 Eh

Spin

S^2

S**2 before annihilation = 1.0213

JOB |

Energies

Energy Value Units
SCF Done: -1502.37074227 Eh
Zero-point correction 0.150157 Eh
Thermal correction to Energy 0.166408 Eh
Thermal correction to Enthalpy 0.167352 Eh
Thermal correction to Gibbs Free Energy 0.103542 Eh
Sum of electronic and zero-point Energies -1502.220586 Eh
Sum of electronic and thermal Energies -1502.204335 Eh
Sum of electronic and thermal Enthalpies -1502.203390 Eh
Sum of electronic and thermal Free Energies -1502.267200 Eh

Spin

S^2

S**2 before annihilation = 1.0353

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.37074227 Eh

Energy Value Units
HF -1502.3707423 Eh

Spin

S^2

S**2 before annihilation = 1.0353

JOB |

Energies

Energy Value Units
SCF Done: -1502.37074227 Eh
Zero-point correction 0.150157 Eh
Thermal correction to Energy 0.166408 Eh
Thermal correction to Enthalpy 0.167352 Eh
Thermal correction to Gibbs Free Energy 0.103542 Eh
Sum of electronic and zero-point Energies -1502.220586 Eh
Sum of electronic and thermal Energies -1502.204335 Eh
Sum of electronic and thermal Enthalpies -1502.203390 Eh
Sum of electronic and thermal Free Energies -1502.267200 Eh

Spin

S^2

S**2 before annihilation = 1.0353

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.37074227 Eh

Energy Value Units
HF -1502.3707423 Eh

Spin

S^2

S**2 before annihilation = 1.0353

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3552 -2.4171 5.1989 7.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5118 -107.3195 -102.6522 5.4359 -14.4345 -0.0653

JOB |

Energies

Energy Value Units
SCF Done: -1502.37074227 Eh

Energy Value Units
HF -1502.3707423 Eh

Spin

S^2

S**2 before annihilation = 1.0353

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3552 -2.4171 5.1989 7.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5118 -107.3195 -102.6522 5.4359 -14.4345 -0.0653

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