GENERAL INFO

Title: /90 90_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475962
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: -884.149479173 Eh

Spin

S^2

S**2 before annihilation = 0.7723

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4333 4.6397 2.3398 6.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0972 -118.9981 -113.8995 0.6595 -4.3133 1.2442

JOB |

Energies

Energy Value Units
SCF Done: -884.149479173 Eh
Zero-point correction 0.311803 Eh
Thermal correction to Energy 0.327333 Eh
Thermal correction to Enthalpy 0.328278 Eh
Thermal correction to Gibbs Free Energy 0.265786 Eh
Sum of electronic and zero-point Energies -883.837676 Eh
Sum of electronic and thermal Energies -883.822146 Eh
Sum of electronic and thermal Enthalpies -883.821202 Eh
Sum of electronic and thermal Free Energies -883.883693 Eh

Spin

S^2

S**2 before annihilation = 0.7723

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4333 4.6397 2.3398 6.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0972 -118.9981 -113.8995 0.6595 -4.3133 1.2442

JOB |

Energies

Energy Value Units
SCF Done: -884.782198574 Eh

Energy Value Units
HF -884.7821986 Eh

Spin

S^2

S**2 before annihilation = 0.7730

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4361 4.8029 2.1832 6.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5367 -120.5555 -114.2806 0.7011 -4.0996 1.2228

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