GENERAL INFO

Title: /74 74_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475610
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BIN3
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: -991.162766916 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3512 6.0881 -0.7978 8.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0918 -131.1816 -115.6277 -2.3868 -1.2495 -5.4711

JOB |

Energies

Energy Value Units
SCF Done: -991.162766916 Eh
Zero-point correction 0.275879 Eh
Thermal correction to Energy 0.293155 Eh
Thermal correction to Enthalpy 0.294100 Eh
Thermal correction to Gibbs Free Energy 0.226732 Eh
Sum of electronic and zero-point Energies -990.886888 Eh
Sum of electronic and thermal Energies -990.869611 Eh
Sum of electronic and thermal Enthalpies -990.868667 Eh
Sum of electronic and thermal Free Energies -990.936035 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3512 6.0881 -0.7978 8.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0918 -131.1816 -115.6277 -2.3868 -1.2495 -5.4712

JOB |

Energies

Energy Value Units
SCF Done: -991.913422077 Eh

Energy Value Units
HF -991.9134221 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5418 5.9587 -0.7566 8.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9317 -132.8031 -116.5243 -2.3635 -1.3264 -5.6337

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