GENERAL INFO

Title: /116 116_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476529
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C37H32BIP
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: -2091.57830893 Eh

Spin

S^2

S**2 before annihilation = 0.7890

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5140 -1.1333 5.2877 5.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9271 -238.3197 -255.7268 -3.4547 4.8628 4.3297

JOB |

Energies

Energy Value Units
SCF Done: -2091.57830893 Eh
Zero-point correction 0.583998 Eh
Thermal correction to Energy 0.619572 Eh
Thermal correction to Enthalpy 0.620517 Eh
Thermal correction to Gibbs Free Energy 0.512507 Eh
Sum of electronic and zero-point Energies -2090.994311 Eh
Sum of electronic and thermal Energies -2090.958737 Eh
Sum of electronic and thermal Enthalpies -2090.957792 Eh
Sum of electronic and thermal Free Energies -2091.065802 Eh

Spin

S^2

S**2 before annihilation = 0.7890

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5140 -1.1333 5.2877 5.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9271 -238.3197 -255.7268 -3.4547 4.8628 4.3297

JOB |

Energies

Energy Value Units
SCF Done: -2093.22801762 Eh

Energy Value Units
HF -2093.2280176 Eh

Spin

S^2

S**2 before annihilation = 0.7892

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4831 -1.1064 5.2117 5.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.7817 -238.9948 -256.9840 -3.3869 4.8045 4.4874

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