GENERAL INFO

Title: ts-to-aniline-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304865
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: -1502.36845626 Eh

Spin

S^2

S**2 before annihilation = 0.8834

JOB |

Energies

Energy Value Units
SCF Done: -1502.36953520 Eh
Zero-point correction 0.146540 Eh
Thermal correction to Energy 0.162339 Eh
Thermal correction to Enthalpy 0.163283 Eh
Thermal correction to Gibbs Free Energy 0.100540 Eh
Sum of electronic and zero-point Energies -1502.222996 Eh
Sum of electronic and thermal Energies -1502.207196 Eh
Sum of electronic and thermal Enthalpies -1502.206252 Eh
Sum of electronic and thermal Free Energies -1502.268995 Eh

Spin

S^2

S**2 before annihilation = 0.9056

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.36953520 Eh

Spin

S^2

S**2 before annihilation = 0.9056

JOB |

Energies

Energy Value Units
SCF Done: -1502.36953520 Eh
Zero-point correction 0.146540 Eh
Thermal correction to Energy 0.162339 Eh
Thermal correction to Enthalpy 0.163283 Eh
Thermal correction to Gibbs Free Energy 0.100540 Eh
Sum of electronic and zero-point Energies -1502.222996 Eh
Sum of electronic and thermal Energies -1502.207196 Eh
Sum of electronic and thermal Enthalpies -1502.206252 Eh
Sum of electronic and thermal Free Energies -1502.268995 Eh

Spin

S^2

S**2 before annihilation = 0.9056

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.36953520 Eh

Spin

S^2

S**2 before annihilation = 0.9056

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6595 2.4645 -5.2408 7.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9189 -107.2826 -101.9266 -5.9732 13.3620 -0.5503

JOB |

Energies

Energy Value Units
SCF Done: -1502.36953520 Eh

Spin

S^2

S**2 before annihilation = 0.9056

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6595 2.4645 -5.2408 7.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9189 -107.2826 -101.9266 -5.9732 13.3620 -0.5503

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