GENERAL INFO

Title: /90 90_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475976
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BIN
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: -884.199218591 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6638 5.6413 -1.7626 6.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5926 -117.7680 -112.6591 1.6097 -2.1486 -2.9962

JOB |

Energies

Energy Value Units
SCF Done: -884.199218591 Eh
Zero-point correction 0.312726 Eh
Thermal correction to Energy 0.328989 Eh
Thermal correction to Enthalpy 0.329933 Eh
Thermal correction to Gibbs Free Energy 0.263719 Eh
Sum of electronic and zero-point Energies -883.886492 Eh
Sum of electronic and thermal Energies -883.870230 Eh
Sum of electronic and thermal Enthalpies -883.869285 Eh
Sum of electronic and thermal Free Energies -883.935500 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6638 5.6413 -1.7626 6.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5926 -117.7680 -112.6591 1.6097 -2.1486 -2.9962

JOB |

Energies

Energy Value Units
SCF Done: -884.829048459 Eh

Energy Value Units
HF -884.8290485 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6511 5.6727 -1.6261 6.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2982 -118.8920 -113.1269 1.6938 -1.9132 -2.9952

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