GENERAL INFO

Title: /46 46_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474926
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H15BIN2
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: -1011.95773472 Eh

Spin

S^2

S**2 before annihilation = 0.7720

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8578 2.1749 5.8269 6.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3792 -127.4216 -127.6262 -4.6572 16.1348 4.4805

JOB |

Energies

Energy Value Units
SCF Done: -1011.95773472 Eh
Zero-point correction 0.270175 Eh
Thermal correction to Energy 0.287022 Eh
Thermal correction to Enthalpy 0.287966 Eh
Thermal correction to Gibbs Free Energy 0.221819 Eh
Sum of electronic and zero-point Energies -1011.687560 Eh
Sum of electronic and thermal Energies -1011.670713 Eh
Sum of electronic and thermal Enthalpies -1011.669769 Eh
Sum of electronic and thermal Free Energies -1011.735916 Eh

Spin

S^2

S**2 before annihilation = 0.7720

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8578 2.1749 5.8269 6.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3792 -127.4216 -127.6262 -4.6572 16.1348 4.4805

JOB |

Energies

Energy Value Units
SCF Done: -1012.72662672 Eh

Energy Value Units
HF -1012.7266267 Eh

Spin

S^2

S**2 before annihilation = 0.7723

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6141 2.2810 5.9535 6.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8110 -128.6716 -128.7091 -4.1048 16.7751 4.0468

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