GENERAL INFO

Title: /38 38_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474724
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H18BIN3
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: -1144.58494047 Eh

Spin

S^2

S**2 before annihilation = 0.7886

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1280 4.2484 2.9000 6.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6191 -121.1000 -151.7624 -1.3421 -4.1613 -1.9943

JOB |

Energies

Energy Value Units
SCF Done: -1144.58494047 Eh
Zero-point correction 0.320602 Eh
Thermal correction to Energy 0.340271 Eh
Thermal correction to Enthalpy 0.341215 Eh
Thermal correction to Gibbs Free Energy 0.262294 Eh
Sum of electronic and zero-point Energies -1144.264338 Eh
Sum of electronic and thermal Energies -1144.244669 Eh
Sum of electronic and thermal Enthalpies -1144.243725 Eh
Sum of electronic and thermal Free Energies -1144.322647 Eh

Spin

S^2

S**2 before annihilation = 0.7886

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1280 4.2484 2.9000 6.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6191 -121.1000 -151.7624 -1.3421 -4.1613 -1.9943

JOB |

Energies

Energy Value Units
SCF Done: -1145.49528809 Eh

Energy Value Units
HF -1145.4952881 Eh

Spin

S^2

S**2 before annihilation = 0.7890

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0364 4.2356 2.7793 6.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6813 -121.2874 -151.9124 -1.2420 -4.2086 -1.9308

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