GENERAL INFO

Title: /17 17_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474261
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H16BIN3O
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: -1408.89123648 Eh

Spin

S^2

S**2 before annihilation = 0.7698

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9332 -1.6005 5.1244 6.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8448 -160.7770 -177.1013 -2.7587 8.8447 5.0668

JOB |

Energies

Energy Value Units
SCF Done: -1408.89123648 Eh
Zero-point correction 0.336067 Eh
Thermal correction to Energy 0.358417 Eh
Thermal correction to Enthalpy 0.359361 Eh
Thermal correction to Gibbs Free Energy 0.281783 Eh
Sum of electronic and zero-point Energies -1408.555170 Eh
Sum of electronic and thermal Energies -1408.532819 Eh
Sum of electronic and thermal Enthalpies -1408.531875 Eh
Sum of electronic and thermal Free Energies -1408.609453 Eh

Spin

S^2

S**2 before annihilation = 0.7698

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9332 -1.6005 5.1244 6.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8448 -160.7770 -177.1013 -2.7587 8.8447 5.0668

JOB |

Energies

Energy Value Units
SCF Done: -1410.08094073 Eh

Energy Value Units
HF -1410.0809407 Eh

Spin

S^2

S**2 before annihilation = 0.7702

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1046 -1.5818 5.3368 6.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7684 -160.3879 -178.3221 -2.5683 8.8739 5.2567

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