GENERAL INFO

Title: /101 101_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476203
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BCl2IN2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1778.58471415 Eh

Spin

S^2

S**2 before annihilation = 0.7887

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7666 -1.7753 0.0844 6.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8628 -138.1130 -124.9906 -2.0561 0.2069 0.9299

JOB |

Energies

Energy Value Units
SCF Done: -1778.58471415 Eh
Zero-point correction 0.223622 Eh
Thermal correction to Energy 0.241888 Eh
Thermal correction to Enthalpy 0.242832 Eh
Thermal correction to Gibbs Free Energy 0.169760 Eh
Sum of electronic and zero-point Energies -1778.361092 Eh
Sum of electronic and thermal Energies -1778.342826 Eh
Sum of electronic and thermal Enthalpies -1778.341882 Eh
Sum of electronic and thermal Free Energies -1778.414954 Eh

Spin

S^2

S**2 before annihilation = 0.7887

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7666 -1.7753 0.0844 6.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8629 -138.1131 -124.9906 -2.0561 0.2069 0.9299

JOB |

Energies

Energy Value Units
SCF Done: -1779.50999499 Eh

Energy Value Units
HF -1779.509995 Eh

Spin

S^2

S**2 before annihilation = 0.7894

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5421 -1.5926 0.0745 5.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8564 -138.2578 -125.8297 -2.0886 0.2116 0.9083

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