GENERAL INFO

Title: /15 15_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474217
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H12B2IN4
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: -992.097842515 Eh

Spin

S^2

S**2 before annihilation = 0.7945

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0339 6.2853 -0.0032 7.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8205 -113.7045 -115.6703 17.2944 -0.0043 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -992.097842515 Eh
Zero-point correction 0.224999 Eh
Thermal correction to Energy 0.241955 Eh
Thermal correction to Enthalpy 0.242899 Eh
Thermal correction to Gibbs Free Energy 0.172079 Eh
Sum of electronic and zero-point Energies -991.872843 Eh
Sum of electronic and thermal Energies -991.855888 Eh
Sum of electronic and thermal Enthalpies -991.854943 Eh
Sum of electronic and thermal Free Energies -991.925764 Eh

Spin

S^2

S**2 before annihilation = 0.7945

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0339 6.2853 -0.0032 7.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8205 -113.7045 -115.6703 17.2944 -0.0043 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -992.853167442 Eh

Energy Value Units
HF -992.8531674 Eh

Spin

S^2

S**2 before annihilation = 0.7940

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9438 5.9939 -0.0031 7.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9028 -113.9289 -116.1725 16.7363 -0.0041 0.0140

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