GENERAL INFO

Title: /16 16_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474239
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H14BINO
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: -1069.85112196 Eh

Spin

S^2

S**2 before annihilation = 0.7740

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7757 4.9200 -1.3153 9.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3786 -135.0170 -125.5557 11.8944 8.6268 -6.2191

JOB |

Energies

Energy Value Units
SCF Done: -1069.85112196 Eh
Zero-point correction 0.262302 Eh
Thermal correction to Energy 0.280033 Eh
Thermal correction to Enthalpy 0.280977 Eh
Thermal correction to Gibbs Free Energy 0.213294 Eh
Sum of electronic and zero-point Energies -1069.588820 Eh
Sum of electronic and thermal Energies -1069.571089 Eh
Sum of electronic and thermal Enthalpies -1069.570145 Eh
Sum of electronic and thermal Free Energies -1069.637828 Eh

Spin

S^2

S**2 before annihilation = 0.7740

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7757 4.9200 -1.3153 9.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3786 -135.0170 -125.5557 11.8944 8.6268 -6.2191

JOB |

Energies

Energy Value Units
SCF Done: -1070.68841679 Eh

Energy Value Units
HF -1070.6884168 Eh

Spin

S^2

S**2 before annihilation = 0.7694

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1329 5.7471 -1.3004 10.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5380 -134.9466 -126.0925 12.8018 8.1249 -7.2989

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