GENERAL INFO

Title: /24 24_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474408
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C36H30B2IN4
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: -1954.70086274 Eh

Spin

S^2

S**2 before annihilation = 0.7717

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3398 -0.0452 4.1951 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9902 -247.9296 -269.0447 -2.0037 -8.6232 -6.4187

JOB |

Energies

Energy Value Units
SCF Done: -1954.70086274 Eh
Zero-point correction 0.581389 Eh
Thermal correction to Energy 0.616547 Eh
Thermal correction to Enthalpy 0.617491 Eh
Thermal correction to Gibbs Free Energy 0.508579 Eh
Sum of electronic and zero-point Energies -1954.119474 Eh
Sum of electronic and thermal Energies -1954.084316 Eh
Sum of electronic and thermal Enthalpies -1954.083372 Eh
Sum of electronic and thermal Free Energies -1954.192283 Eh

Spin

S^2

S**2 before annihilation = 0.7717

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3398 -0.0452 4.1951 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9902 -247.9296 -269.0447 -2.0037 -8.6232 -6.4187

JOB |

Energies

Energy Value Units
SCF Done: -1956.45242685 Eh

Energy Value Units
HF -1956.4524268 Eh

Spin

S^2

S**2 before annihilation = 0.7706

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1809 -0.1175 4.7971 5.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0113 -247.3197 -271.0849 -2.3164 -9.8371 -6.6423

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