GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215866
Program: Gaussian 16 EM64W-G16RevA.03
Author: Prasad, Supreeth
Formula: C6H5SbF10Te
Calculation type: Single point TS
Method(s): - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1736.18247465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1662 9.4366 -0.2252 10.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5900 -117.4562 -137.8192 4.4707 1.7709 -0.4931

JOB |

Energies

Energy Value Units
SCF Done: -1736.18247465 Eh
Zero-point correction 0.111417 Eh
Thermal correction to Energy 0.133101 Eh
Thermal correction to Enthalpy 0.134045 Eh
Thermal correction to Gibbs Free Energy 0.057104 Eh
Sum of electronic and zero-point Energies -1736.071058 Eh
Sum of electronic and thermal Energies -1736.049374 Eh
Sum of electronic and thermal Enthalpies -1736.048430 Eh
Sum of electronic and thermal Free Energies -1736.125370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1662 9.4366 -0.2252 10.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5900 -117.4562 -137.8192 4.4706 1.7709 -0.4931

JOB |

Energies

Energy Value Units
SCF Done: -1736.23515826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3653 6.8061 -0.2400 7.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1967 -122.8076 -137.0259 0.7604 2.3893 0.1096

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