GENERAL INFO

Title: /83 83_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475806
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN2O2
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: -1010.05689108 Eh

Spin

S^2

S**2 before annihilation = 0.7876

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6768 4.1114 1.5443 8.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6235 -105.5310 -108.7240 -13.3789 -1.4099 -1.7983

JOB |

Energies

Energy Value Units
SCF Done: -1010.05689108 Eh
Zero-point correction 0.255218 Eh
Thermal correction to Energy 0.273767 Eh
Thermal correction to Enthalpy 0.274711 Eh
Thermal correction to Gibbs Free Energy 0.200991 Eh
Sum of electronic and zero-point Energies -1009.801673 Eh
Sum of electronic and thermal Energies -1009.783124 Eh
Sum of electronic and thermal Enthalpies -1009.782180 Eh
Sum of electronic and thermal Free Energies -1009.855900 Eh

Spin

S^2

S**2 before annihilation = 0.7876

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6768 4.1114 1.5443 8.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6235 -105.5310 -108.7240 -13.3789 -1.4099 -1.7983

JOB |

Energies

Energy Value Units
SCF Done: -1010.84627113 Eh

Energy Value Units
HF -1010.8462711 Eh

Spin

S^2

S**2 before annihilation = 0.7886

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5334 4.0336 1.4327 8.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4990 -106.2900 -110.0464 -13.3886 -1.2080 -2.1099

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