GENERAL INFO

Title: /42 42_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474846
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BIN
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: -881.758500829 Eh

Spin

S^2

S**2 before annihilation = 0.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4851 4.2962 0.2330 4.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3201 -114.9604 -112.0671 2.2954 1.3899 -6.7775

JOB |

Energies

Energy Value Units
SCF Done: -881.758500829 Eh
Zero-point correction 0.259561 Eh
Thermal correction to Energy 0.275858 Eh
Thermal correction to Enthalpy 0.276802 Eh
Thermal correction to Gibbs Free Energy 0.212821 Eh
Sum of electronic and zero-point Energies -881.498940 Eh
Sum of electronic and thermal Energies -881.482643 Eh
Sum of electronic and thermal Enthalpies -881.481699 Eh
Sum of electronic and thermal Free Energies -881.545680 Eh

Spin

S^2

S**2 before annihilation = 0.7695

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4851 4.2962 0.2330 4.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3201 -114.9604 -112.0671 2.2954 1.3899 -6.7775

JOB |

Energies

Energy Value Units
SCF Done: -882.388697352 Eh

Energy Value Units
HF -882.3886974 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8165 5.1967 0.3245 5.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3455 -114.4701 -112.7886 2.6203 0.8266 -7.4361

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