GENERAL INFO

Title: /133 133_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476901
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H31BIN2
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: -1706.84853071 Eh

Spin

S^2

S**2 before annihilation = 0.7804

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7728 -4.9750 4.0282 7.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0045 -234.3091 -231.3311 4.1627 -1.9161 12.6432

JOB |

Energies

Energy Value Units
SCF Done: -1706.84853071 Eh
Zero-point correction 0.559864 Eh
Thermal correction to Energy 0.591474 Eh
Thermal correction to Enthalpy 0.592418 Eh
Thermal correction to Gibbs Free Energy 0.492209 Eh
Sum of electronic and zero-point Energies -1706.288666 Eh
Sum of electronic and thermal Energies -1706.257057 Eh
Sum of electronic and thermal Enthalpies -1706.256112 Eh
Sum of electronic and thermal Free Energies -1706.356322 Eh

Spin

S^2

S**2 before annihilation = 0.7804

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7728 -4.9750 4.0282 7.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0045 -234.3091 -231.3311 4.1627 -1.9161 12.6432

JOB |

Energies

Energy Value Units
SCF Done: -1708.33739425 Eh

Energy Value Units
HF -1708.3373943 Eh

Spin

S^2

S**2 before annihilation = 0.7811

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7242 4.8509 3.8766 7.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4874 -235.2543 -231.9440 4.4461 1.8659 -12.8249

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