GENERAL INFO

Title: /108 108_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476350
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H25BIN2O4
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: -1775.38662400 Eh

Spin

S^2

S**2 before annihilation = 0.7784

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3128 0.6689 -6.6076 7.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0954 -218.3874 -213.8486 -2.0847 -14.5720 -7.3060

JOB |

Energies

Energy Value Units
SCF Done: -1775.38662400 Eh
Zero-point correction 0.473885 Eh
Thermal correction to Energy 0.506238 Eh
Thermal correction to Enthalpy 0.507182 Eh
Thermal correction to Gibbs Free Energy 0.403282 Eh
Sum of electronic and zero-point Energies -1774.912739 Eh
Sum of electronic and thermal Energies -1774.880386 Eh
Sum of electronic and thermal Enthalpies -1774.879442 Eh
Sum of electronic and thermal Free Energies -1774.983342 Eh

Spin

S^2

S**2 before annihilation = 0.7784

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3128 0.6689 -6.6076 7.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0954 -218.3874 -213.8486 -2.0847 -14.5720 -7.3060

JOB |

Energies

Energy Value Units
SCF Done: -1776.99064146 Eh

Energy Value Units
HF -1776.9906415 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1389 0.6287 -6.5312 6.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9244 -219.7101 -216.0174 -1.5697 -14.5383 -7.7651

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